REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pub_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLEANT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.664 174.700 -0.060 0.000 1.109 3 T CA 0.000 62.152 62.100 0.086 0.000 1.349 3 T CB 0.000 69.000 68.868 0.221 0.000 0.612 4 I N 1.345 121.877 120.570 -0.063 0.000 2.361 4 I HA -0.073 4.096 4.170 -0.002 0.000 0.251 4 I C 2.077 178.064 176.117 -0.217 0.000 1.133 4 I CA 1.515 62.636 61.300 -0.298 0.000 1.413 4 I CB -0.003 37.920 38.000 -0.128 0.000 1.073 4 I HN 0.174 nan 8.210 nan 0.000 0.424 5 K N 0.715 121.050 120.400 -0.108 0.000 2.097 5 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 5 K C 1.562 178.109 176.600 -0.089 0.000 1.049 5 K CA 1.849 58.088 56.287 -0.081 0.000 0.933 5 K CB -0.055 32.419 32.500 -0.043 0.000 0.717 5 K HN 0.394 nan 8.250 nan 0.000 0.442 6 D N -0.114 120.234 120.400 -0.086 0.000 2.178 6 D HA -0.118 4.521 4.640 -0.002 0.000 0.202 6 D C 1.856 178.091 176.300 -0.109 0.000 0.974 6 D CA 0.896 54.854 54.000 -0.070 0.000 0.841 6 D CB -0.211 40.571 40.800 -0.030 0.000 0.953 6 D HN 0.007 nan 8.370 nan 0.000 0.478 7 V N 1.812 121.604 119.914 -0.203 0.000 2.283 7 V HA -0.179 3.940 4.120 -0.002 0.000 0.243 7 V C 2.710 178.697 176.094 -0.177 0.000 1.039 7 V CA 1.611 63.768 62.300 -0.237 0.000 1.016 7 V CB -1.019 30.531 31.823 -0.454 0.000 0.650 7 V HN 0.174 nan 8.190 nan 0.000 0.449 8 A N 1.223 123.936 122.820 -0.178 0.000 1.927 8 A HA -0.331 3.988 4.320 -0.002 0.000 0.220 8 A C 2.325 179.854 177.584 -0.092 0.000 1.185 8 A CA 2.709 54.667 52.037 -0.131 0.000 0.639 8 A CB -0.579 18.354 19.000 -0.111 0.000 0.820 8 A HN 0.732 nan 8.150 nan 0.000 0.451 9 K N -0.807 119.547 120.400 -0.078 0.000 2.167 9 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 9 K C 2.098 178.671 176.600 -0.045 0.000 1.052 9 K CA 1.237 57.492 56.287 -0.053 0.000 0.956 9 K CB -0.244 32.232 32.500 -0.040 0.000 0.735 9 K HN 0.272 nan 8.250 nan 0.000 0.451 10 R N 0.778 121.249 120.500 -0.049 0.000 2.152 10 R HA -0.028 4.311 4.340 -0.002 0.000 0.232 10 R C 1.928 178.207 176.300 -0.036 0.000 1.117 10 R CA 1.466 57.546 56.100 -0.033 0.000 0.981 10 R CB -0.293 29.989 30.300 -0.030 0.000 0.870 10 R HN 0.395 nan 8.270 nan 0.000 0.451 11 A N 0.428 123.215 122.820 -0.054 0.000 2.147 11 A HA 0.058 4.377 4.320 -0.002 0.000 0.211 11 A C -0.022 177.532 177.584 -0.049 0.000 1.160 11 A CA 0.378 52.381 52.037 -0.057 0.000 0.781 11 A CB -0.537 18.410 19.000 -0.088 0.000 0.842 11 A HN 0.687 nan 8.150 nan 0.000 0.475 12 N N -1.668 117.004 118.700 -0.046 0.000 2.696 12 N HA -0.081 4.658 4.740 -0.002 0.000 0.256 12 N C -0.287 175.198 175.510 -0.042 0.000 1.031 12 N CA 0.528 53.555 53.050 -0.038 0.000 0.730 12 N CB -2.441 36.030 38.487 -0.026 0.000 0.894 12 N HN 1.120 nan 8.380 nan 0.000 0.544 13 V N -4.910 114.972 119.914 -0.053 0.000 3.202 13 V HA 0.888 5.007 4.120 -0.002 0.000 0.306 13 V C 0.370 176.432 176.094 -0.055 0.000 1.283 13 V CA -0.665 61.603 62.300 -0.054 0.000 1.065 13 V CB 1.652 33.433 31.823 -0.070 0.000 1.079 13 V HN 0.436 nan 8.190 nan 0.000 0.448 14 S N -0.149 115.524 115.700 -0.045 0.000 2.603 14 S HA 0.286 4.755 4.470 -0.002 0.000 0.268 14 S C 1.291 175.859 174.600 -0.053 0.000 1.317 14 S CA 0.247 58.424 58.200 -0.039 0.000 1.012 14 S CB 0.953 64.141 63.200 -0.019 0.000 0.926 14 S HN 1.592 nan 8.310 nan 0.000 0.539 15 T N -1.352 113.169 114.554 -0.055 0.000 2.929 15 T HA -0.115 4.234 4.350 -0.002 0.000 0.271 15 T C 1.620 176.291 174.700 -0.048 0.000 1.085 15 T CA 1.550 63.606 62.100 -0.073 0.000 1.125 15 T CB -1.245 67.585 68.868 -0.064 0.000 0.874 15 T HN 0.660 nan 8.240 nan 0.000 0.494 16 T N 1.983 116.532 114.554 -0.009 0.000 2.746 16 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 16 T C 2.205 176.970 174.700 0.109 0.000 1.039 16 T CA 1.773 63.905 62.100 0.053 0.000 1.142 16 T CB -0.943 67.975 68.868 0.082 0.000 0.866 16 T HN 0.462 nan 8.240 nan 0.000 0.444 17 T N 2.070 116.646 114.554 0.037 0.000 2.622 17 T HA -0.107 4.242 4.350 -0.002 0.000 0.266 17 T C 2.230 176.906 174.700 -0.040 0.000 1.047 17 T CA 1.257 63.363 62.100 0.010 0.000 1.159 17 T CB -0.659 68.180 68.868 -0.049 0.000 0.863 17 T HN 0.142 nan 8.240 nan 0.000 0.422 18 V N 1.569 121.417 119.914 -0.110 0.000 2.278 18 V HA -0.220 3.899 4.120 -0.002 0.000 0.251 18 V C 2.726 178.720 176.094 -0.168 0.000 1.062 18 V CA 2.244 64.428 62.300 -0.193 0.000 1.038 18 V CB -1.029 30.660 31.823 -0.222 0.000 0.646 18 V HN 0.590 nan 8.190 nan 0.000 0.447 19 S N -1.325 114.301 115.700 -0.122 0.000 2.399 19 S HA -0.255 4.214 4.470 -0.002 0.000 0.231 19 S C 2.009 176.506 174.600 -0.172 0.000 1.022 19 S CA 1.503 59.619 58.200 -0.140 0.000 0.983 19 S CB -0.502 62.605 63.200 -0.155 0.000 0.803 19 S HN 0.733 nan 8.310 nan 0.000 0.480 20 H N 0.350 119.368 119.070 -0.086 0.000 2.395 20 H HA 0.006 4.560 4.556 -0.003 0.000 0.299 20 H C 2.448 177.721 175.328 -0.090 0.000 1.070 20 H CA 1.714 57.720 56.048 -0.069 0.000 1.356 20 H CB -0.411 29.315 29.762 -0.060 0.000 1.401 20 H HN 0.501 nan 8.280 nan 0.000 0.524 21 V N -0.210 119.673 119.914 -0.052 0.000 2.591 21 V HA -0.083 4.036 4.120 -0.002 0.000 0.249 21 V C 2.225 178.238 176.094 -0.136 0.000 1.053 21 V CA 1.010 63.229 62.300 -0.136 0.000 1.068 21 V CB -0.583 31.060 31.823 -0.300 0.000 0.689 21 V HN 0.204 nan 8.190 nan 0.000 0.462 22 I N 1.149 121.611 120.570 -0.180 0.000 2.315 22 I HA -0.140 4.029 4.170 -0.002 0.000 0.248 22 I C 2.014 178.150 176.117 0.031 0.000 1.117 22 I CA 1.741 62.989 61.300 -0.087 0.000 1.404 22 I CB -0.158 37.801 38.000 -0.068 0.000 1.071 22 I HN 0.457 nan 8.210 nan 0.000 0.419 23 N N 0.659 119.356 118.700 -0.004 0.000 2.203 23 N HA 0.050 4.789 4.740 -0.002 0.000 0.207 23 N C -0.272 175.262 175.510 0.040 0.000 1.130 23 N CA 0.017 53.077 53.050 0.016 0.000 0.861 23 N CB 0.558 39.030 38.487 -0.025 0.000 1.005 23 N HN 0.137 nan 8.380 nan 0.000 0.507 24 K N 0.209 120.643 120.400 0.057 0.000 3.071 24 K HA -0.177 4.142 4.320 -0.002 0.000 0.262 24 K C 0.828 177.485 176.600 0.094 0.000 0.977 24 K CA 0.722 57.055 56.287 0.077 0.000 0.721 24 K CB -1.581 30.968 32.500 0.082 0.000 1.293 24 K HN 0.135 nan 8.250 nan 0.000 0.475 25 T N -0.683 113.947 114.554 0.126 0.000 3.081 25 T HA 0.031 4.380 4.350 -0.002 0.000 0.250 25 T C 0.369 175.229 174.700 0.266 0.000 1.100 25 T CA 0.646 62.843 62.100 0.162 0.000 1.038 25 T CB 0.048 68.950 68.868 0.058 0.000 0.962 25 T HN 0.559 nan 8.240 nan 0.000 0.516 26 R N -0.757 119.893 120.500 0.249 0.000 2.709 26 R HA 0.377 4.716 4.340 -0.002 0.000 0.270 26 R C -1.471 174.877 176.300 0.081 0.000 1.038 26 R CA -0.930 55.238 56.100 0.113 0.000 0.872 26 R CB -0.081 30.174 30.300 -0.076 0.000 1.259 26 R HN 0.054 nan 8.270 nan 0.000 0.473 27 F N 2.400 122.334 119.950 -0.027 0.000 2.518 27 F HA 0.486 5.011 4.527 -0.002 0.000 0.359 27 F C -0.969 174.811 175.800 -0.033 0.000 1.118 27 F CA 0.506 58.497 58.000 -0.015 0.000 1.287 27 F CB 1.046 40.039 39.000 -0.012 0.000 1.132 27 F HN 0.229 nan 8.300 nan 0.000 0.587 28 V N 5.307 124.586 119.914 -1.059 0.000 2.808 28 V HA 0.569 4.688 4.120 -0.002 0.000 0.308 28 V C -0.206 175.318 176.094 -0.949 0.000 1.099 28 V CA -1.030 60.852 62.300 -0.696 0.000 0.920 28 V CB 1.291 32.910 31.823 -0.340 0.000 1.014 28 V HN 1.130 nan 8.190 nan 0.000 0.425 29 A N 2.368 124.937 122.820 -0.419 0.000 2.584 29 A HA 0.080 4.399 4.320 -0.002 0.000 0.239 29 A C 1.301 178.785 177.584 -0.167 0.000 1.043 29 A CA 0.626 52.569 52.037 -0.157 0.000 0.756 29 A CB -0.096 18.905 19.000 0.001 0.000 0.963 29 A HN 1.040 nan 8.150 nan 0.000 0.511 30 E N 1.492 121.643 120.200 -0.081 0.000 2.048 30 E HA -0.250 4.099 4.350 -0.002 0.000 0.202 30 E C 1.669 178.262 176.600 -0.010 0.000 1.021 30 E CA 2.062 58.442 56.400 -0.032 0.000 0.825 30 E CB -0.070 29.645 29.700 0.025 0.000 0.756 30 E HN 0.902 nan 8.360 nan 0.000 0.454 31 E N -0.609 119.593 120.200 0.003 0.000 2.065 31 E HA -0.228 4.121 4.350 -0.002 0.000 0.201 31 E C 2.138 178.731 176.600 -0.011 0.000 1.016 31 E CA 2.005 58.409 56.400 0.006 0.000 0.818 31 E CB -0.119 29.587 29.700 0.010 0.000 0.749 31 E HN 0.289 nan 8.360 nan 0.000 0.453 32 T N 0.367 114.899 114.554 -0.037 0.000 2.622 32 T HA -0.217 4.132 4.350 -0.002 0.000 0.266 32 T C 1.828 176.477 174.700 -0.085 0.000 1.047 32 T CA 1.415 63.477 62.100 -0.063 0.000 1.159 32 T CB -0.303 68.515 68.868 -0.083 0.000 0.863 32 T HN 0.163 nan 8.240 nan 0.000 0.422 33 R N 0.990 121.430 120.500 -0.101 0.000 2.136 33 R HA -0.191 4.148 4.340 -0.002 0.000 0.242 33 R C 2.338 178.638 176.300 -0.001 0.000 1.131 33 R CA 2.313 58.353 56.100 -0.099 0.000 0.937 33 R CB -0.494 29.786 30.300 -0.033 0.000 0.863 33 R HN 0.543 nan 8.270 nan 0.000 0.435 34 N N -0.477 118.278 118.700 0.092 0.000 2.036 34 N HA -0.243 4.496 4.740 -0.002 0.000 0.195 34 N C 1.864 177.447 175.510 0.122 0.000 1.037 34 N CA 1.340 54.489 53.050 0.165 0.000 0.855 34 N CB -0.279 38.265 38.487 0.096 0.000 1.033 34 N HN 0.322 nan 8.380 nan 0.000 0.423 35 A N 1.103 123.944 122.820 0.035 0.000 1.873 35 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 35 A C 2.479 180.052 177.584 -0.019 0.000 1.193 35 A CA 1.675 53.717 52.037 0.009 0.000 0.629 35 A CB -1.125 17.863 19.000 -0.019 0.000 0.826 35 A HN 0.140 nan 8.150 nan 0.000 0.447 36 V N -2.138 117.710 119.914 -0.109 0.000 2.282 36 V HA -0.356 3.763 4.120 -0.002 0.000 0.249 36 V C 2.273 178.246 176.094 -0.202 0.000 1.057 36 V CA 2.179 64.339 62.300 -0.232 0.000 1.032 36 V CB -1.147 30.428 31.823 -0.413 0.000 0.645 36 V HN 0.782 nan 8.190 nan 0.000 0.447 37 W N -0.244 121.039 121.300 -0.028 0.000 2.335 37 W HA -0.171 4.490 4.660 0.001 0.000 0.311 37 W C 2.657 179.164 176.519 -0.019 0.000 1.213 37 W CA 1.214 58.547 57.345 -0.019 0.000 1.274 37 W CB -0.463 28.985 29.460 -0.020 0.000 1.148 37 W HN 0.220 nan 8.180 nan 0.000 0.498 38 A N 0.653 123.619 122.820 0.243 0.000 1.859 38 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 38 A C 1.984 179.623 177.584 0.092 0.000 1.198 38 A CA 2.913 55.029 52.037 0.131 0.000 0.629 38 A CB -1.524 17.523 19.000 0.079 0.000 0.830 38 A HN 0.276 nan 8.150 nan 0.000 0.446 39 A N -0.122 122.727 122.820 0.049 0.000 1.865 39 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 39 A C 2.090 179.699 177.584 0.042 0.000 1.191 39 A CA 1.700 53.745 52.037 0.014 0.000 0.623 39 A CB -0.700 18.272 19.000 -0.047 0.000 0.826 39 A HN 0.473 nan 8.150 nan 0.000 0.444 40 I N -0.515 120.090 120.570 0.058 0.000 2.236 40 I HA -0.293 3.876 4.170 -0.002 0.000 0.249 40 I C 2.249 178.475 176.117 0.183 0.000 1.102 40 I CA 1.771 63.157 61.300 0.145 0.000 1.365 40 I CB -0.725 37.447 38.000 0.287 0.000 1.051 40 I HN 0.300 nan 8.210 nan 0.000 0.420 41 K N 1.160 121.651 120.400 0.152 0.000 1.975 41 K HA -0.129 4.190 4.320 -0.002 0.000 0.210 41 K C 1.876 178.466 176.600 -0.015 0.000 1.041 41 K CA 1.338 57.653 56.287 0.047 0.000 0.942 41 K CB -0.937 31.575 32.500 0.020 0.000 0.729 41 K HN 0.427 nan 8.250 nan 0.000 0.439 42 E N 1.504 121.727 120.200 0.038 0.000 2.065 42 E HA -0.178 4.171 4.350 -0.002 0.000 0.201 42 E C 1.963 178.650 176.600 0.146 0.000 1.016 42 E CA 0.989 57.436 56.400 0.079 0.000 0.818 42 E CB -0.344 29.397 29.700 0.067 0.000 0.749 42 E HN 0.054 nan 8.360 nan 0.000 0.453 43 L N 0.465 121.760 121.223 0.120 0.000 2.447 43 L HA -0.127 4.212 4.340 -0.002 0.000 0.225 43 L C 0.041 177.068 176.870 0.262 0.000 1.148 43 L CA 1.353 56.283 54.840 0.151 0.000 0.808 43 L CB -1.166 40.951 42.059 0.098 0.000 0.928 43 L HN 0.430 nan 8.230 nan 0.000 0.448 44 H N -2.087 117.052 119.070 0.116 0.000 2.794 44 H HA -0.247 4.308 4.556 -0.002 0.000 0.334 44 H C -0.294 175.129 175.328 0.157 0.000 1.154 44 H CA 0.343 56.459 56.048 0.114 0.000 1.129 44 H CB -1.529 28.277 29.762 0.074 0.000 1.600 44 H HN 0.260 nan 8.280 nan 0.000 0.410 45 Y N 1.162 121.523 120.300 0.102 0.000 2.313 45 Y HA 0.450 4.999 4.550 -0.002 0.000 0.332 45 Y C -0.126 175.821 175.900 0.078 0.000 1.071 45 Y CA -0.370 57.779 58.100 0.083 0.000 1.169 45 Y CB 1.344 39.836 38.460 0.053 0.000 1.192 45 Y HN 0.318 nan 8.280 nan 0.000 0.487 46 S N 8.701 124.066 115.700 -0.558 0.000 2.669 46 S HA 0.493 4.962 4.470 -0.002 0.000 0.315 46 S C -2.852 171.194 174.600 -0.923 0.000 1.106 46 S CA -1.734 56.143 58.200 -0.538 0.000 1.107 46 S CB 0.222 63.294 63.200 -0.215 0.000 0.990 46 S HN 0.518 nan 8.310 nan 0.000 0.471 47 P HA 0.067 nan 4.420 nan 0.000 0.264 47 P C -0.590 176.555 177.300 -0.259 0.000 1.193 47 P CA 0.047 62.798 63.100 -0.583 0.000 0.763 47 P CB 0.535 32.127 31.700 -0.181 0.000 0.810 48 S N 2.610 118.231 115.700 -0.132 0.000 2.422 48 S HA 0.355 4.824 4.470 -0.002 0.000 0.283 48 S C 1.457 176.033 174.600 -0.040 0.000 1.163 48 S CA -0.127 58.033 58.200 -0.066 0.000 1.054 48 S CB -0.163 63.024 63.200 -0.022 0.000 0.967 48 S HN 0.444 nan 8.310 nan 0.000 0.499 49 A N 5.107 127.902 122.820 -0.041 0.000 1.969 49 A HA -0.002 4.317 4.320 -0.002 0.000 0.218 49 A C 2.178 179.746 177.584 -0.026 0.000 1.169 49 A CA 1.508 53.526 52.037 -0.031 0.000 0.635 49 A CB -0.890 18.095 19.000 -0.024 0.000 0.810 49 A HN 1.234 nan 8.150 nan 0.000 0.445 50 V N -0.524 119.379 119.914 -0.019 0.000 2.427 50 V HA -0.079 4.040 4.120 -0.002 0.000 0.248 50 V C 2.503 178.586 176.094 -0.018 0.000 1.051 50 V CA 2.225 64.517 62.300 -0.014 0.000 1.048 50 V CB -0.745 31.075 31.823 -0.005 0.000 0.666 50 V HN 0.552 nan 8.190 nan 0.000 0.456 51 A N 0.818 123.629 122.820 -0.015 0.000 1.855 51 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 51 A C 2.453 180.018 177.584 -0.031 0.000 1.191 51 A CA 2.006 54.035 52.037 -0.014 0.000 0.613 51 A CB -0.814 18.186 19.000 0.000 0.000 0.829 51 A HN 0.656 nan 8.150 nan 0.000 0.442 52 R N 0.194 120.672 120.500 -0.037 0.000 2.091 52 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 52 R C 2.158 178.395 176.300 -0.106 0.000 1.136 52 R CA 2.106 58.168 56.100 -0.064 0.000 0.959 52 R CB -0.371 29.895 30.300 -0.056 0.000 0.856 52 R HN 0.510 nan 8.270 nan 0.000 0.437 53 S N 1.233 116.876 115.700 -0.094 0.000 2.382 53 S HA -0.153 4.316 4.470 -0.002 0.000 0.228 53 S C 1.806 176.347 174.600 -0.099 0.000 1.027 53 S CA 1.026 59.151 58.200 -0.125 0.000 0.991 53 S CB -0.400 62.765 63.200 -0.058 0.000 0.823 53 S HN 0.275 nan 8.310 nan 0.000 0.469 54 L N 1.699 122.887 121.223 -0.059 0.000 2.043 54 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 54 L C 2.200 179.041 176.870 -0.049 0.000 1.075 54 L CA 1.842 56.658 54.840 -0.040 0.000 0.752 54 L CB -0.395 41.650 42.059 -0.025 0.000 0.891 54 L HN 0.127 nan 8.230 nan 0.000 0.432 55 K N -0.911 119.451 120.400 -0.064 0.000 2.020 55 K HA -0.019 4.300 4.320 -0.002 0.000 0.206 55 K C 1.966 178.514 176.600 -0.087 0.000 1.038 55 K CA 1.532 57.781 56.287 -0.063 0.000 0.947 55 K CB -0.405 32.061 32.500 -0.057 0.000 0.744 55 K HN 0.382 nan 8.250 nan 0.000 0.442 56 V N -0.253 119.573 119.914 -0.148 0.000 2.867 56 V HA -0.114 4.005 4.120 -0.002 0.000 0.260 56 V C 0.265 176.221 176.094 -0.230 0.000 1.099 56 V CA 1.491 63.664 62.300 -0.212 0.000 1.122 56 V CB -1.011 30.591 31.823 -0.369 0.000 0.708 56 V HN 0.522 nan 8.190 nan 0.000 0.490 57 N N 1.322 119.910 118.700 -0.186 0.000 2.816 57 N HA -0.188 4.551 4.740 -0.002 0.000 0.247 57 N C -0.164 175.349 175.510 0.006 0.000 1.100 57 N CA 1.238 54.242 53.050 -0.075 0.000 0.687 57 N CB -1.778 36.709 38.487 0.001 0.000 1.003 57 N HN 1.152 nan 8.380 nan 0.000 0.554 58 H N -4.254 114.829 119.070 0.020 0.000 3.121 58 H HA 0.332 4.888 4.556 0.000 0.000 0.337 58 H C 0.500 175.833 175.328 0.008 0.000 1.198 58 H CA -0.172 55.892 56.048 0.027 0.000 1.274 58 H CB 0.505 30.288 29.762 0.034 0.000 1.954 58 H HN 0.042 nan 8.280 nan 0.000 0.531 59 T N -0.895 113.783 114.554 0.206 0.000 3.051 59 T HA 0.027 4.376 4.350 -0.002 0.000 0.255 59 T C 0.920 175.680 174.700 0.101 0.000 1.085 59 T CA 0.395 62.568 62.100 0.121 0.000 1.109 59 T CB -0.116 68.809 68.868 0.095 0.000 0.921 59 T HN 0.658 nan 8.240 nan 0.000 0.488 60 K N 1.463 121.917 120.400 0.090 0.000 3.125 60 K HA -0.147 4.172 4.320 -0.002 0.000 0.268 60 K C -0.530 176.011 176.600 -0.098 0.000 1.078 60 K CA 0.750 56.883 56.287 -0.255 0.000 0.775 60 K CB -1.970 30.349 32.500 -0.301 0.000 1.253 60 K HN 0.824 nan 8.250 nan 0.000 0.486 61 S N -0.584 115.203 115.700 0.144 0.000 2.547 61 S HA 0.771 5.240 4.470 -0.002 0.000 0.281 61 S C -0.492 174.254 174.600 0.243 0.000 1.118 61 S CA -0.807 57.504 58.200 0.185 0.000 0.947 61 S CB 2.026 65.287 63.200 0.102 0.000 1.053 61 S HN 0.588 nan 8.310 nan 0.000 0.482 62 I N 0.027 120.737 120.570 0.232 0.000 2.530 62 I HA 0.922 5.091 4.170 -0.002 0.000 0.297 62 I C -0.077 176.088 176.117 0.080 0.000 1.011 62 I CA -0.473 60.923 61.300 0.159 0.000 1.107 62 I CB 1.685 39.789 38.000 0.173 0.000 1.285 62 I HN 0.871 nan 8.210 nan 0.000 0.436 63 G N 6.386 115.205 108.800 0.032 0.000 2.368 63 G HA2 0.565 4.524 3.960 -0.002 0.000 0.320 63 G HA3 0.565 4.524 3.960 -0.002 0.000 0.320 63 G C -1.474 173.394 174.900 -0.054 0.000 1.158 63 G CA -0.508 44.583 45.100 -0.014 0.000 0.912 63 G HN 0.647 nan 8.290 nan 0.000 0.456 64 L N 4.119 125.291 121.223 -0.086 0.000 2.277 64 L HA 0.486 4.825 4.340 -0.002 0.000 0.284 64 L C -0.554 176.192 176.870 -0.206 0.000 1.028 64 L CA -1.524 53.241 54.840 -0.125 0.000 0.835 64 L CB 1.063 43.052 42.059 -0.116 0.000 1.215 64 L HN 0.356 nan 8.230 nan 0.000 0.425 65 L N 5.850 126.950 121.223 -0.204 0.000 2.358 65 L HA 0.682 5.021 4.340 -0.002 0.000 0.274 65 L C 0.189 176.890 176.870 -0.281 0.000 1.136 65 L CA 0.060 54.741 54.840 -0.266 0.000 0.970 65 L CB 0.054 42.002 42.059 -0.184 0.000 1.314 65 L HN 0.723 nan 8.230 nan 0.000 0.427 66 A N 2.973 125.572 122.820 -0.369 0.000 2.298 66 A HA 0.641 4.960 4.320 -0.002 0.000 0.302 66 A C 1.015 178.269 177.584 -0.549 0.000 1.177 66 A CA 0.108 51.881 52.037 -0.441 0.000 0.912 66 A CB 0.571 19.287 19.000 -0.473 0.000 1.331 66 A HN 0.619 nan 8.150 nan 0.000 0.504 67 T N -0.192 113.919 114.554 -0.740 0.000 2.953 67 T HA 0.239 4.588 4.350 -0.002 0.000 0.247 67 T C 0.698 174.753 174.700 -1.076 0.000 1.029 67 T CA 1.417 63.062 62.100 -0.758 0.000 1.144 67 T CB -0.152 68.299 68.868 -0.696 0.000 0.870 67 T HN 1.188 nan 8.240 nan 0.000 0.446 68 S N -0.073 114.944 115.700 -1.138 0.000 2.547 68 S HA 0.430 4.899 4.470 -0.002 0.000 0.270 68 S C 0.179 174.417 174.600 -0.604 0.000 1.150 68 S CA -0.066 57.482 58.200 -1.087 0.000 0.850 68 S CB 1.614 64.188 63.200 -1.043 0.000 1.118 68 S HN 0.152 nan 8.310 nan 0.000 0.461 69 S N 1.008 116.507 115.700 -0.335 0.000 2.559 69 S HA 0.267 4.736 4.470 -0.002 0.000 0.226 69 S C 1.086 175.688 174.600 0.005 0.000 1.000 69 S CA -0.165 57.950 58.200 -0.142 0.000 0.948 69 S CB 0.120 63.241 63.200 -0.131 0.000 0.870 69 S HN 0.673 nan 8.310 nan 0.000 0.497 70 E N 2.574 122.804 120.200 0.050 0.000 2.046 70 E HA 0.160 4.509 4.350 -0.002 0.000 0.190 70 E C 0.962 177.646 176.600 0.140 0.000 0.982 70 E CA 0.601 57.068 56.400 0.111 0.000 0.800 70 E CB -0.300 29.495 29.700 0.158 0.000 0.756 70 E HN 0.634 nan 8.360 nan 0.000 0.449 71 A N 1.184 124.127 122.820 0.205 0.000 2.583 71 A HA 0.088 4.407 4.320 -0.002 0.000 0.249 71 A C 1.463 179.141 177.584 0.157 0.000 1.035 71 A CA 0.782 52.955 52.037 0.227 0.000 0.777 71 A CB 0.014 19.252 19.000 0.397 0.000 0.942 71 A HN 0.343 nan 8.150 nan 0.000 0.516 72 A N 3.585 126.472 122.820 0.112 0.000 1.909 72 A HA -0.246 4.073 4.320 -0.002 0.000 0.221 72 A C 1.929 179.541 177.584 0.046 0.000 1.223 72 A CA 2.420 54.508 52.037 0.086 0.000 0.658 72 A CB -1.184 17.881 19.000 0.107 0.000 0.831 72 A HN 1.388 nan 8.150 nan 0.000 0.462 73 Y N -0.417 119.778 120.300 -0.174 0.000 1.979 73 Y HA -0.298 4.251 4.550 -0.001 0.000 0.262 73 Y C 2.092 177.824 175.900 -0.280 0.000 1.142 73 Y CA 2.085 59.986 58.100 -0.331 0.000 1.096 73 Y CB -1.158 36.917 38.460 -0.641 0.000 0.958 73 Y HN 0.287 nan 8.280 nan 0.000 0.484 74 F N 0.200 120.039 119.950 -0.185 0.000 2.063 74 F HA -0.317 4.209 4.527 -0.001 0.000 0.298 74 F C 2.752 178.426 175.800 -0.209 0.000 1.109 74 F CA 1.691 59.532 58.000 -0.266 0.000 1.212 74 F CB -1.668 37.240 39.000 -0.153 0.000 0.973 74 F HN 0.218 nan 8.300 nan 0.000 0.480 75 A N 0.174 123.050 122.820 0.095 0.000 1.948 75 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 75 A C 2.101 179.668 177.584 -0.028 0.000 1.177 75 A CA 2.083 54.136 52.037 0.027 0.000 0.636 75 A CB -0.930 18.095 19.000 0.041 0.000 0.815 75 A HN 0.622 nan 8.150 nan 0.000 0.449 76 E N -0.355 119.806 120.200 -0.066 0.000 2.158 76 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 76 E C 1.836 178.372 176.600 -0.106 0.000 0.982 76 E CA 0.880 57.235 56.400 -0.076 0.000 0.823 76 E CB -0.378 29.289 29.700 -0.055 0.000 0.766 76 E HN 0.668 nan 8.360 nan 0.000 0.468 77 I N 1.235 121.705 120.570 -0.167 0.000 2.202 77 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 77 I C 2.517 178.577 176.117 -0.096 0.000 1.091 77 I CA 1.026 62.232 61.300 -0.157 0.000 1.368 77 I CB -0.193 37.677 38.000 -0.217 0.000 1.058 77 I HN 0.068 nan 8.210 nan 0.000 0.410 78 I N 0.704 121.227 120.570 -0.078 0.000 2.151 78 I HA -0.345 3.824 4.170 -0.002 0.000 0.243 78 I C 2.575 178.652 176.117 -0.066 0.000 1.080 78 I CA 1.615 62.874 61.300 -0.069 0.000 1.339 78 I CB -0.299 37.662 38.000 -0.065 0.000 1.039 78 I HN 0.241 nan 8.210 nan 0.000 0.409 79 E N 0.309 120.474 120.200 -0.059 0.000 2.209 79 E HA -0.261 4.088 4.350 -0.002 0.000 0.196 79 E C 2.178 178.742 176.600 -0.060 0.000 0.993 79 E CA 1.119 57.485 56.400 -0.056 0.000 0.819 79 E CB -0.014 29.659 29.700 -0.045 0.000 0.745 79 E HN 0.563 nan 8.360 nan 0.000 0.477 80 A N 0.327 123.110 122.820 -0.061 0.000 1.840 80 A HA -0.121 4.198 4.320 -0.002 0.000 0.214 80 A C 2.407 179.944 177.584 -0.078 0.000 1.198 80 A CA 1.077 53.079 52.037 -0.059 0.000 0.608 80 A CB -0.714 18.254 19.000 -0.053 0.000 0.839 80 A HN 0.148 nan 8.150 nan 0.000 0.443 81 V N 1.183 121.051 119.914 -0.077 0.000 2.282 81 V HA -0.350 3.769 4.120 -0.002 0.000 0.249 81 V C 2.701 178.702 176.094 -0.154 0.000 1.057 81 V CA 2.764 65.006 62.300 -0.096 0.000 1.032 81 V CB -1.034 30.756 31.823 -0.055 0.000 0.645 81 V HN 0.926 nan 8.190 nan 0.000 0.447 82 E N 0.851 120.989 120.200 -0.104 0.000 2.085 82 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 82 E C 2.066 178.615 176.600 -0.085 0.000 0.994 82 E CA 1.920 58.267 56.400 -0.088 0.000 0.801 82 E CB -0.478 29.183 29.700 -0.065 0.000 0.743 82 E HN 0.526 nan 8.360 nan 0.000 0.453 83 K N 0.145 120.496 120.400 -0.081 0.000 2.103 83 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 83 K C 2.087 178.637 176.600 -0.083 0.000 1.048 83 K CA 1.432 57.696 56.287 -0.038 0.000 0.930 83 K CB -0.246 32.232 32.500 -0.037 0.000 0.716 83 K HN 0.305 nan 8.250 nan 0.000 0.444 84 N N 0.560 119.116 118.700 -0.241 0.000 2.216 84 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 84 N C 1.945 177.037 175.510 -0.697 0.000 1.017 84 N CA 1.022 53.803 53.050 -0.449 0.000 0.861 84 N CB -0.152 37.999 38.487 -0.561 0.000 0.986 84 N HN 0.217 nan 8.380 nan 0.000 0.428 85 C N 0.486 119.390 119.300 -0.661 0.000 2.429 85 C HA -0.092 4.367 4.460 -0.002 0.000 0.277 85 C C 2.508 177.468 174.990 -0.051 0.000 1.262 85 C CA 0.103 58.873 59.018 -0.413 0.000 1.733 85 C CB -1.461 26.199 27.740 -0.134 0.000 2.010 85 C HN 0.379 nan 8.230 nan 0.000 0.483 86 F N 2.654 122.519 119.950 -0.142 0.000 2.234 86 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 86 F C 2.407 178.180 175.800 -0.044 0.000 1.087 86 F CA 2.031 59.992 58.000 -0.065 0.000 1.340 86 F CB -0.411 38.550 39.000 -0.064 0.000 1.031 86 F HN 0.387 nan 8.300 nan 0.000 0.500 87 Q N -0.122 119.608 119.800 -0.116 0.000 2.389 87 Q HA -0.009 4.330 4.340 -0.002 0.000 0.204 87 Q C 0.800 176.722 176.000 -0.129 0.000 0.944 87 Q CA 1.095 56.791 55.803 -0.178 0.000 0.908 87 Q CB -0.411 28.297 28.738 -0.050 0.000 1.002 87 Q HN 0.155 nan 8.270 nan 0.000 0.493 88 K N -0.002 120.378 120.400 -0.032 0.000 2.514 88 K HA 0.362 4.681 4.320 -0.002 0.000 0.207 88 K C 0.667 177.383 176.600 0.194 0.000 1.035 88 K CA 0.286 56.653 56.287 0.134 0.000 1.113 88 K CB 0.846 33.536 32.500 0.317 0.000 0.846 88 K HN 0.362 nan 8.250 nan 0.000 0.491 89 G N 1.122 109.906 108.800 -0.026 0.000 2.220 89 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.269 89 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.269 89 G C -0.028 174.807 174.900 -0.109 0.000 0.977 89 G CA 0.297 45.333 45.100 -0.107 0.000 0.634 89 G HN 0.309 nan 8.290 nan 0.000 0.539 90 Y N 0.803 121.116 120.300 0.021 0.000 2.379 90 Y HA 0.548 5.097 4.550 -0.001 0.000 0.337 90 Y C 1.248 177.182 175.900 0.057 0.000 1.238 90 Y CA 0.558 58.700 58.100 0.071 0.000 1.405 90 Y CB 0.910 39.476 38.460 0.177 0.000 1.310 90 Y HN 0.025 nan 8.280 nan 0.000 0.569 91 T N 4.256 118.910 114.554 0.167 0.000 2.824 91 T HA 0.398 4.747 4.350 -0.002 0.000 0.280 91 T C -1.094 173.682 174.700 0.127 0.000 0.995 91 T CA -0.751 61.420 62.100 0.119 0.000 1.009 91 T CB 0.312 69.222 68.868 0.071 0.000 0.955 91 T HN 0.402 nan 8.240 nan 0.000 0.452 92 L N 6.383 127.656 121.223 0.084 0.000 2.272 92 L HA 0.563 4.902 4.340 -0.002 0.000 0.289 92 L C -0.855 176.032 176.870 0.028 0.000 1.032 92 L CA -0.582 54.290 54.840 0.054 0.000 0.810 92 L CB 0.802 42.873 42.059 0.020 0.000 1.205 92 L HN 0.674 nan 8.230 nan 0.000 0.422 93 I N 5.937 126.520 120.570 0.022 0.000 2.339 93 I HA 0.196 4.365 4.170 -0.002 0.000 0.290 93 I C -0.388 175.706 176.117 -0.038 0.000 0.994 93 I CA -0.765 60.540 61.300 0.008 0.000 1.191 93 I CB 1.917 39.933 38.000 0.027 0.000 1.343 93 I HN 0.404 nan 8.210 nan 0.000 0.458 94 L N 6.652 127.840 121.223 -0.058 0.000 2.289 94 L HA 0.780 5.119 4.340 -0.002 0.000 0.285 94 L C 0.015 176.748 176.870 -0.228 0.000 1.049 94 L CA 0.108 54.871 54.840 -0.128 0.000 0.804 94 L CB 1.389 43.388 42.059 -0.100 0.000 1.195 94 L HN 0.616 nan 8.230 nan 0.000 0.428 95 G N 3.714 112.261 108.800 -0.421 0.000 2.723 95 G HA2 0.402 4.361 3.960 -0.002 0.000 0.295 95 G HA3 0.402 4.361 3.960 -0.002 0.000 0.295 95 G C -1.276 173.123 174.900 -0.836 0.000 1.464 95 G CA -0.677 43.866 45.100 -0.928 0.000 1.012 95 G HN 0.707 nan 8.290 nan 0.000 0.522 96 N N 1.186 119.496 118.700 -0.650 0.000 2.437 96 N HA 0.470 5.209 4.740 -0.002 0.000 0.259 96 N C 0.809 176.149 175.510 -0.283 0.000 0.983 96 N CA -0.361 52.369 53.050 -0.533 0.000 0.937 96 N CB 2.132 40.315 38.487 -0.507 0.000 1.122 96 N HN 0.531 nan 8.380 nan 0.000 0.499 97 A N 2.173 124.821 122.820 -0.285 0.000 2.303 97 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 97 A C 0.083 177.753 177.584 0.142 0.000 1.205 97 A CA -0.418 51.646 52.037 0.045 0.000 0.875 97 A CB -0.570 18.445 19.000 0.025 0.000 0.910 97 A HN 1.023 nan 8.150 nan 0.000 0.501 98 W N -0.721 120.549 121.300 -0.050 0.000 4.973 98 W HA -0.312 4.347 4.660 -0.002 0.000 0.350 98 W C 0.569 177.073 176.519 -0.026 0.000 1.280 98 W CA 0.867 58.190 57.345 -0.036 0.000 0.854 98 W CB -2.389 27.069 29.460 -0.002 0.000 2.367 98 W HN 0.680 nan 8.180 nan 0.000 1.511 99 N N -1.254 117.494 118.700 0.080 0.000 2.776 99 N HA -0.274 4.465 4.740 -0.002 0.000 0.250 99 N C -0.490 175.073 175.510 0.089 0.000 1.112 99 N CA 0.946 54.030 53.050 0.055 0.000 0.733 99 N CB -0.884 37.649 38.487 0.077 0.000 1.097 99 N HN 0.419 nan 8.380 nan 0.000 0.558 100 N N 0.739 119.511 118.700 0.119 0.000 2.476 100 N HA 0.237 4.976 4.740 -0.002 0.000 0.257 100 N C 0.818 176.377 175.510 0.082 0.000 0.970 100 N CA -0.732 52.380 53.050 0.103 0.000 0.938 100 N CB 0.810 39.373 38.487 0.126 0.000 1.144 100 N HN 0.015 nan 8.380 nan 0.000 0.500 101 L N 2.844 124.104 121.223 0.062 0.000 1.991 101 L HA -0.212 4.127 4.340 -0.002 0.000 0.221 101 L C 1.760 178.667 176.870 0.063 0.000 1.079 101 L CA 1.938 56.813 54.840 0.058 0.000 0.778 101 L CB -0.875 41.216 42.059 0.054 0.000 0.893 101 L HN 0.676 nan 8.230 nan 0.000 0.437 102 E N -0.422 119.812 120.200 0.056 0.000 2.049 102 E HA -0.307 4.042 4.350 -0.002 0.000 0.198 102 E C 2.257 178.887 176.600 0.050 0.000 1.007 102 E CA 1.727 58.154 56.400 0.046 0.000 0.809 102 E CB -0.267 29.453 29.700 0.035 0.000 0.749 102 E HN 0.405 nan 8.360 nan 0.000 0.450 103 K N 0.950 121.393 120.400 0.071 0.000 2.097 103 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 103 K C 2.244 178.928 176.600 0.141 0.000 1.049 103 K CA 1.516 57.861 56.287 0.098 0.000 0.933 103 K CB 0.026 32.633 32.500 0.178 0.000 0.717 103 K HN 0.193 nan 8.250 nan 0.000 0.442 104 Q N 0.072 119.942 119.800 0.117 0.000 2.079 104 Q HA -0.219 4.120 4.340 -0.002 0.000 0.200 104 Q C 2.106 178.157 176.000 0.085 0.000 0.974 104 Q CA 1.586 57.453 55.803 0.106 0.000 0.840 104 Q CB -0.523 28.249 28.738 0.057 0.000 0.898 104 Q HN 0.379 nan 8.270 nan 0.000 0.430 105 R N 1.385 121.930 120.500 0.074 0.000 2.105 105 R HA -0.077 4.262 4.340 -0.002 0.000 0.239 105 R C 2.243 178.574 176.300 0.052 0.000 1.135 105 R CA 1.445 57.590 56.100 0.075 0.000 0.967 105 R CB -0.584 29.764 30.300 0.080 0.000 0.861 105 R HN 0.227 nan 8.270 nan 0.000 0.442 106 A N 0.403 123.239 122.820 0.027 0.000 1.877 106 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 106 A C 1.917 179.479 177.584 -0.036 0.000 1.186 106 A CA 1.205 53.222 52.037 -0.032 0.000 0.620 106 A CB -0.848 18.087 19.000 -0.108 0.000 0.822 106 A HN 0.491 nan 8.150 nan 0.000 0.443 107 Y N -0.950 119.333 120.300 -0.028 0.000 2.242 107 Y HA -0.097 4.452 4.550 -0.002 0.000 0.291 107 Y C 2.233 178.077 175.900 -0.093 0.000 1.137 107 Y CA 1.019 59.090 58.100 -0.049 0.000 1.181 107 Y CB -0.326 38.102 38.460 -0.054 0.000 0.989 107 Y HN 0.207 nan 8.280 nan 0.000 0.527 108 L N -0.328 120.912 121.223 0.028 0.000 2.012 108 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 108 L C 2.704 179.433 176.870 -0.235 0.000 1.073 108 L CA 2.292 57.007 54.840 -0.209 0.000 0.748 108 L CB -1.511 40.349 42.059 -0.332 0.000 0.891 108 L HN 0.350 nan 8.230 nan 0.000 0.431 109 S N -1.170 114.489 115.700 -0.070 0.000 2.368 109 S HA -0.210 4.259 4.470 -0.002 0.000 0.224 109 S C 2.015 176.637 174.600 0.037 0.000 1.029 109 S CA 1.265 59.486 58.200 0.036 0.000 0.988 109 S CB -0.297 62.962 63.200 0.099 0.000 0.838 109 S HN 0.434 nan 8.310 nan 0.000 0.462 110 M N 0.446 120.060 119.600 0.022 0.000 2.267 110 M HA -0.081 4.398 4.480 -0.002 0.000 0.263 110 M C 2.431 178.758 176.300 0.045 0.000 1.063 110 M CA 1.485 56.803 55.300 0.030 0.000 1.090 110 M CB -0.705 31.908 32.600 0.022 0.000 1.392 110 M HN 0.427 nan 8.290 nan 0.000 0.422 111 M N -0.002 119.618 119.600 0.033 0.000 2.123 111 M HA -0.089 4.390 4.480 -0.002 0.000 0.263 111 M C 2.622 178.940 176.300 0.030 0.000 1.069 111 M CA 1.652 56.964 55.300 0.021 0.000 1.133 111 M CB -0.617 31.972 32.600 -0.018 0.000 1.356 111 M HN 0.363 nan 8.290 nan 0.000 0.415 112 A N 0.503 123.342 122.820 0.032 0.000 1.883 112 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 112 A C 2.004 179.663 177.584 0.126 0.000 1.186 112 A CA 1.717 53.832 52.037 0.129 0.000 0.624 112 A CB -0.851 18.322 19.000 0.288 0.000 0.822 112 A HN 0.601 nan 8.150 nan 0.000 0.444 113 Q N -0.373 119.488 119.800 0.101 0.000 2.096 113 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 113 Q C 1.638 177.677 176.000 0.065 0.000 0.982 113 Q CA 1.411 57.261 55.803 0.079 0.000 0.850 113 Q CB -0.250 28.526 28.738 0.064 0.000 0.901 113 Q HN 0.519 nan 8.270 nan 0.000 0.422 114 K N 0.446 120.881 120.400 0.059 0.000 2.555 114 K HA -0.002 4.317 4.320 -0.002 0.000 0.193 114 K C -0.104 176.533 176.600 0.062 0.000 1.032 114 K CA 0.118 56.437 56.287 0.053 0.000 1.004 114 K CB 0.265 32.795 32.500 0.051 0.000 0.804 114 K HN 0.092 nan 8.250 nan 0.000 0.496 115 R N 0.119 120.664 120.500 0.076 0.000 3.267 115 R HA -0.121 4.218 4.340 -0.002 0.000 0.254 115 R C -0.040 176.313 176.300 0.088 0.000 0.993 115 R CA 0.551 56.704 56.100 0.088 0.000 0.670 115 R CB -3.008 27.339 30.300 0.079 0.000 1.125 115 R HN 0.195 nan 8.270 nan 0.000 0.434 116 V N -1.882 118.078 119.914 0.077 0.000 2.999 116 V HA 0.043 4.162 4.120 -0.002 0.000 0.307 116 V C 1.672 177.824 176.094 0.095 0.000 1.084 116 V CA 0.042 62.393 62.300 0.084 0.000 1.155 116 V CB 0.898 32.756 31.823 0.059 0.000 0.975 116 V HN 0.107 nan 8.190 nan 0.000 0.490 117 D N 2.398 122.876 120.400 0.131 0.000 2.219 117 D HA 0.197 4.836 4.640 -0.002 0.000 0.205 117 D C 0.800 177.135 176.300 0.058 0.000 0.970 117 D CA 1.847 55.925 54.000 0.130 0.000 0.851 117 D CB 0.168 41.100 40.800 0.221 0.000 0.943 117 D HN 0.988 nan 8.370 nan 0.000 0.488 118 G N -0.706 108.112 108.800 0.030 0.000 2.660 118 G HA2 0.493 4.452 3.960 -0.002 0.000 0.290 118 G HA3 0.493 4.452 3.960 -0.002 0.000 0.290 118 G C -2.128 172.752 174.900 -0.033 0.000 1.432 118 G CA -0.556 44.525 45.100 -0.031 0.000 0.807 118 G HN 0.010 nan 8.290 nan 0.000 0.485 119 L N 0.231 121.418 121.223 -0.060 0.000 2.381 119 L HA 0.676 5.015 4.340 -0.002 0.000 0.274 119 L C -1.157 175.665 176.870 -0.080 0.000 0.988 119 L CA -0.944 53.856 54.840 -0.065 0.000 0.824 119 L CB 1.745 43.759 42.059 -0.076 0.000 1.263 119 L HN 0.371 nan 8.230 nan 0.000 0.410 120 L N 5.735 126.914 121.223 -0.074 0.000 2.255 120 L HA 0.505 4.844 4.340 -0.002 0.000 0.289 120 L C -0.411 176.398 176.870 -0.102 0.000 1.046 120 L CA -0.136 54.653 54.840 -0.084 0.000 0.816 120 L CB 1.495 43.522 42.059 -0.053 0.000 1.197 120 L HN 0.268 nan 8.230 nan 0.000 0.427 121 V N 5.916 125.761 119.914 -0.116 0.000 2.394 121 V HA 0.501 4.620 4.120 -0.002 0.000 0.282 121 V C 0.198 176.248 176.094 -0.072 0.000 1.031 121 V CA -0.425 61.819 62.300 -0.095 0.000 0.881 121 V CB 1.597 33.377 31.823 -0.073 0.000 0.982 121 V HN 0.812 nan 8.190 nan 0.000 0.451 122 M N 5.488 125.053 119.600 -0.058 0.000 3.093 122 M HA 0.307 4.786 4.480 -0.002 0.000 0.336 122 M C -0.275 175.983 176.300 -0.071 0.000 1.637 122 M CA -0.164 55.126 55.300 -0.017 0.000 0.543 122 M CB 0.459 33.022 32.600 -0.062 0.000 1.571 122 M HN 0.622 nan 8.290 nan 0.000 0.431 123 C N -0.039 119.236 119.300 -0.042 0.000 2.673 123 C HA 0.328 4.787 4.460 -0.002 0.000 0.274 123 C C 1.884 176.728 174.990 -0.243 0.000 1.276 123 C CA 0.518 59.378 59.018 -0.263 0.000 1.701 123 C CB -1.250 26.227 27.740 -0.439 0.000 1.836 123 C HN 1.064 nan 8.230 nan 0.000 0.596 124 S N 0.464 116.177 115.700 0.023 0.000 2.859 124 S HA -0.243 4.226 4.470 -0.002 0.000 0.245 124 S C 0.058 174.735 174.600 0.128 0.000 1.352 124 S CA 1.990 60.277 58.200 0.145 0.000 2.857 124 S CB -0.794 62.491 63.200 0.141 0.000 1.421 124 S HN 0.841 nan 8.310 nan 0.000 0.495 125 E N -0.390 119.765 120.200 -0.075 0.000 2.195 125 E HA 0.514 4.863 4.350 -0.002 0.000 0.271 125 E C -1.486 174.985 176.600 -0.216 0.000 0.923 125 E CA -0.317 56.086 56.400 0.005 0.000 0.790 125 E CB 1.213 30.938 29.700 0.042 0.000 1.155 125 E HN 0.436 nan 8.360 nan 0.000 0.402 126 Y N 1.657 122.056 120.300 0.165 0.000 2.749 126 Y HA 0.288 4.837 4.550 -0.002 0.000 0.343 126 Y C -2.281 173.687 175.900 0.113 0.000 1.015 126 Y CA -2.391 55.819 58.100 0.185 0.000 1.270 126 Y CB 0.655 39.306 38.460 0.319 0.000 1.097 126 Y HN 0.393 nan 8.280 nan 0.000 0.571 127 P HA 0.106 nan 4.420 nan 0.000 0.276 127 P C 1.090 178.479 177.300 0.148 0.000 1.244 127 P CA -0.387 62.791 63.100 0.130 0.000 0.801 127 P CB 1.227 32.981 31.700 0.090 0.000 1.006 128 E N 1.413 121.678 120.200 0.109 0.000 2.097 128 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 128 E C -0.832 175.839 176.600 0.119 0.000 1.000 128 E CA 2.039 58.504 56.400 0.109 0.000 0.804 128 E CB -1.571 28.173 29.700 0.073 0.000 0.740 128 E HN 0.387 nan 8.360 nan 0.000 0.454 129 P HA -0.144 nan 4.420 nan 0.000 0.218 129 P C 1.559 178.932 177.300 0.121 0.000 1.148 129 P CA 0.868 64.024 63.100 0.094 0.000 0.822 129 P CB -0.046 31.699 31.700 0.075 0.000 0.784 130 L N -1.574 119.738 121.223 0.149 0.000 2.162 130 L HA -0.031 4.308 4.340 -0.002 0.000 0.205 130 L C 1.938 178.971 176.870 0.271 0.000 1.086 130 L CA 1.144 56.093 54.840 0.182 0.000 0.778 130 L CB -0.818 41.335 42.059 0.157 0.000 0.928 130 L HN -0.043 nan 8.230 nan 0.000 0.446 131 L N 0.664 122.076 121.223 0.315 0.000 2.042 131 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 131 L C 2.851 179.898 176.870 0.295 0.000 1.076 131 L CA 1.941 57.023 54.840 0.403 0.000 0.749 131 L CB -1.019 41.246 42.059 0.343 0.000 0.893 131 L HN 0.270 nan 8.230 nan 0.000 0.432 132 A N -1.190 121.740 122.820 0.185 0.000 1.865 132 A HA -0.304 4.015 4.320 -0.002 0.000 0.217 132 A C 2.357 179.987 177.584 0.077 0.000 1.191 132 A CA 2.342 54.437 52.037 0.097 0.000 0.623 132 A CB -0.572 18.475 19.000 0.079 0.000 0.826 132 A HN 0.403 nan 8.150 nan 0.000 0.444 133 M N -0.783 118.897 119.600 0.134 0.000 2.080 133 M HA -0.130 4.349 4.480 -0.002 0.000 0.260 133 M C 2.153 178.600 176.300 0.246 0.000 1.068 133 M CA 1.497 56.905 55.300 0.179 0.000 1.109 133 M CB -0.447 32.270 32.600 0.194 0.000 1.342 133 M HN 0.432 nan 8.290 nan 0.000 0.405 134 L N -0.388 120.978 121.223 0.238 0.000 2.051 134 L HA -0.303 4.036 4.340 -0.002 0.000 0.214 134 L C 2.446 179.358 176.870 0.070 0.000 1.076 134 L CA 1.622 56.623 54.840 0.268 0.000 0.758 134 L CB -0.728 41.584 42.059 0.421 0.000 0.890 134 L HN 0.421 nan 8.230 nan 0.000 0.433 135 E N 0.067 120.099 120.200 -0.280 0.000 2.110 135 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 135 E C 1.736 178.133 176.600 -0.338 0.000 0.988 135 E CA 0.918 56.859 56.400 -0.766 0.000 0.804 135 E CB 0.090 29.332 29.700 -0.763 0.000 0.745 135 E HN 0.519 nan 8.360 nan 0.000 0.458 136 E N -0.703 119.378 120.200 -0.198 0.000 2.510 136 E HA -0.172 4.177 4.350 -0.002 0.000 0.202 136 E C 0.215 176.519 176.600 -0.493 0.000 1.072 136 E CA 0.604 56.811 56.400 -0.323 0.000 0.883 136 E CB 0.062 29.518 29.700 -0.406 0.000 0.818 136 E HN 0.476 nan 8.360 nan 0.000 0.548 137 Y N -0.211 120.065 120.300 -0.040 0.000 2.707 137 Y HA 0.169 4.718 4.550 -0.002 0.000 0.249 137 Y C 1.656 177.385 175.900 -0.286 0.000 1.166 137 Y CA -0.573 57.425 58.100 -0.170 0.000 1.184 137 Y CB 0.260 38.624 38.460 -0.160 0.000 1.240 137 Y HN -0.025 nan 8.280 nan 0.000 0.547 138 R N -0.086 120.399 120.500 -0.025 0.000 2.185 138 R HA -0.279 4.060 4.340 -0.002 0.000 0.247 138 R C 1.282 177.603 176.300 0.035 0.000 1.159 138 R CA 2.400 58.516 56.100 0.027 0.000 0.988 138 R CB -1.165 29.132 30.300 -0.005 0.000 0.871 138 R HN 0.590 nan 8.270 nan 0.000 0.458 139 H N 0.558 119.659 119.070 0.053 0.000 2.423 139 H HA 0.039 4.594 4.556 -0.001 0.000 0.297 139 H C 0.878 176.251 175.328 0.075 0.000 1.075 139 H CA 0.395 56.474 56.048 0.052 0.000 1.342 139 H CB -0.232 29.547 29.762 0.028 0.000 1.395 139 H HN 0.330 nan 8.280 nan 0.000 0.530 140 I N 2.700 122.964 120.570 -0.509 0.000 2.441 140 I HA 0.256 4.425 4.170 -0.002 0.000 0.287 140 I C -2.580 173.488 176.117 -0.083 0.000 1.049 140 I CA -3.871 57.308 61.300 -0.202 0.000 1.381 140 I CB 0.751 38.624 38.000 -0.211 0.000 1.409 140 I HN -0.022 nan 8.210 nan 0.000 0.523 141 P HA 0.205 nan 4.420 nan 0.000 0.268 141 P C -0.874 176.395 177.300 -0.052 0.000 1.205 141 P CA -0.153 62.927 63.100 -0.033 0.000 0.771 141 P CB 0.747 32.421 31.700 -0.042 0.000 0.858 142 M N 2.126 121.695 119.600 -0.051 0.000 2.643 142 M HA 0.575 5.054 4.480 -0.002 0.000 0.276 142 M C -2.093 174.139 176.300 -0.114 0.000 1.200 142 M CA -1.177 54.077 55.300 -0.075 0.000 0.863 142 M CB 2.434 35.006 32.600 -0.047 0.000 1.711 142 M HN 0.122 nan 8.290 nan 0.000 0.492 143 V N 2.310 122.135 119.914 -0.148 0.000 2.638 143 V HA 0.770 4.889 4.120 -0.002 0.000 0.306 143 V C -1.614 174.322 176.094 -0.262 0.000 1.052 143 V CA -0.452 61.727 62.300 -0.201 0.000 0.885 143 V CB 1.922 33.643 31.823 -0.170 0.000 0.999 143 V HN 1.004 nan 8.190 nan 0.000 0.424 144 V N 8.136 127.792 119.914 -0.429 0.000 2.385 144 V HA 0.414 4.533 4.120 -0.002 0.000 0.269 144 V C 0.783 176.633 176.094 -0.406 0.000 1.043 144 V CA -0.136 61.828 62.300 -0.560 0.000 0.906 144 V CB 1.284 32.407 31.823 -1.167 0.000 0.995 144 V HN 1.002 nan 8.190 nan 0.000 0.467 145 M N 3.504 122.964 119.600 -0.233 0.000 2.561 145 M HA 0.342 4.821 4.480 -0.002 0.000 0.238 145 M C 0.110 176.374 176.300 -0.059 0.000 1.131 145 M CA 0.346 55.571 55.300 -0.125 0.000 1.046 145 M CB -0.319 32.234 32.600 -0.078 0.000 1.532 145 M HN 0.781 nan 8.290 nan 0.000 0.497 146 D N -1.275 119.083 120.400 -0.070 0.000 2.837 146 D HA 0.109 4.748 4.640 -0.002 0.000 0.340 146 D C -0.850 175.576 176.300 0.209 0.000 1.451 146 D CA -0.328 53.727 54.000 0.090 0.000 0.798 146 D CB -0.175 40.740 40.800 0.192 0.000 1.169 146 D HN 0.082 nan 8.370 nan 0.000 0.449 147 W N 0.294 121.557 121.300 -0.062 0.000 2.415 147 W HA 0.680 5.339 4.660 -0.001 0.000 0.355 147 W C 1.519 178.012 176.519 -0.044 0.000 1.161 147 W CA -0.695 56.588 57.345 -0.103 0.000 1.315 147 W CB 1.504 30.841 29.460 -0.205 0.000 1.261 147 W HN 0.018 nan 8.180 nan 0.000 0.636 148 G N 0.108 109.019 108.800 0.185 0.000 2.447 148 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.211 148 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.211 148 G C 0.422 175.356 174.900 0.057 0.000 1.184 148 G CA 0.433 45.593 45.100 0.100 0.000 0.813 148 G HN 0.429 nan 8.290 nan 0.000 0.540 149 E N -0.204 119.998 120.200 0.003 0.000 2.672 149 E HA 0.624 4.973 4.350 -0.002 0.000 0.235 149 E C -0.857 175.745 176.600 0.004 0.000 0.906 149 E CA -0.739 55.644 56.400 -0.028 0.000 0.973 149 E CB 1.064 30.711 29.700 -0.089 0.000 1.478 149 E HN 0.079 nan 8.360 nan 0.000 0.430 150 A N 1.057 123.857 122.820 -0.032 0.000 2.969 150 A HA 0.268 4.587 4.320 -0.002 0.000 0.328 150 A C 0.510 177.984 177.584 -0.185 0.000 1.355 150 A CA -0.554 51.502 52.037 0.032 0.000 1.018 150 A CB -0.079 18.942 19.000 0.035 0.000 1.159 150 A HN 0.483 nan 8.150 nan 0.000 0.505 151 K N 0.828 120.818 120.400 -0.682 0.000 2.173 151 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 151 K C 0.947 177.260 176.600 -0.478 0.000 1.046 151 K CA 1.981 57.694 56.287 -0.955 0.000 0.929 151 K CB -0.123 31.172 32.500 -2.008 0.000 0.720 151 K HN 0.778 nan 8.250 nan 0.000 0.453 152 A N -0.061 122.634 122.820 -0.209 0.000 2.486 152 A HA 0.372 4.691 4.320 -0.002 0.000 0.289 152 A C -0.608 176.872 177.584 -0.173 0.000 1.176 152 A CA -0.465 51.459 52.037 -0.189 0.000 0.757 152 A CB 1.041 19.653 19.000 -0.646 0.000 1.337 152 A HN 0.186 nan 8.150 nan 0.000 0.423 153 D N -0.783 119.531 120.400 -0.144 0.000 2.441 153 D HA 0.046 4.685 4.640 -0.002 0.000 0.210 153 D C 0.344 176.655 176.300 0.017 0.000 1.102 153 D CA 0.500 54.486 54.000 -0.023 0.000 0.840 153 D CB -0.125 40.723 40.800 0.080 0.000 0.990 153 D HN 0.470 nan 8.370 nan 0.000 0.505 154 F N 1.218 121.216 119.950 0.080 0.000 2.730 154 F HA 0.525 5.051 4.527 -0.002 0.000 0.295 154 F C -0.305 175.512 175.800 0.029 0.000 1.143 154 F CA -0.607 57.425 58.000 0.054 0.000 1.367 154 F CB -0.019 39.019 39.000 0.064 0.000 0.970 154 F HN -0.342 nan 8.300 nan 0.000 0.514 155 T N -1.937 112.497 114.554 -0.200 0.000 2.802 155 T HA 0.285 4.634 4.350 -0.002 0.000 0.311 155 T C -1.453 173.151 174.700 -0.160 0.000 1.405 155 T CA -0.927 61.065 62.100 -0.181 0.000 1.016 155 T CB 2.126 70.768 68.868 -0.376 0.000 1.352 155 T HN -0.149 nan 8.240 nan 0.000 0.498 156 D N 0.489 120.796 120.400 -0.155 0.000 2.294 156 D HA 0.732 5.371 4.640 -0.002 0.000 0.250 156 D C -0.477 175.713 176.300 -0.182 0.000 1.058 156 D CA -0.178 53.742 54.000 -0.134 0.000 0.950 156 D CB 1.502 42.233 40.800 -0.115 0.000 1.158 156 D HN 0.858 nan 8.370 nan 0.000 0.453 157 A N 0.488 123.231 122.820 -0.128 0.000 2.455 157 A HA 0.549 4.868 4.320 -0.002 0.000 0.300 157 A C -1.322 176.214 177.584 -0.080 0.000 1.040 157 A CA -0.746 51.213 52.037 -0.130 0.000 0.697 157 A CB 1.661 20.633 19.000 -0.047 0.000 1.265 157 A HN 0.328 nan 8.150 nan 0.000 0.407 158 V N 3.708 123.571 119.914 -0.085 0.000 2.459 158 V HA 0.796 4.915 4.120 -0.002 0.000 0.295 158 V C -0.876 175.202 176.094 -0.026 0.000 1.029 158 V CA -0.594 61.674 62.300 -0.053 0.000 0.874 158 V CB 1.051 32.840 31.823 -0.057 0.000 0.985 158 V HN 1.239 nan 8.190 nan 0.000 0.438 159 I N 4.104 124.663 120.570 -0.019 0.000 2.433 159 I HA 0.680 4.849 4.170 -0.002 0.000 0.292 159 I C 0.396 176.495 176.117 -0.029 0.000 1.001 159 I CA -0.212 61.088 61.300 0.001 0.000 1.119 159 I CB 1.942 39.950 38.000 0.013 0.000 1.289 159 I HN 0.622 nan 8.210 nan 0.000 0.438 160 D N 3.371 123.780 120.400 0.014 0.000 2.348 160 D HA -0.030 4.609 4.640 -0.002 0.000 0.211 160 D C 0.055 176.381 176.300 0.043 0.000 0.998 160 D CA 0.238 54.252 54.000 0.023 0.000 0.873 160 D CB -0.370 40.476 40.800 0.076 0.000 0.925 160 D HN 0.681 nan 8.370 nan 0.000 0.524 161 N N -0.072 118.664 118.700 0.062 0.000 2.758 161 N HA -0.196 4.543 4.740 -0.002 0.000 0.248 161 N C 0.864 176.520 175.510 0.243 0.000 1.076 161 N CA 0.683 53.817 53.050 0.141 0.000 0.696 161 N CB -1.215 37.335 38.487 0.105 0.000 0.979 161 N HN 0.452 nan 8.380 nan 0.000 0.550 162 A N -0.165 122.792 122.820 0.228 0.000 1.972 162 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 162 A C 1.867 179.637 177.584 0.310 0.000 1.169 162 A CA 1.448 53.631 52.037 0.244 0.000 0.635 162 A CB -0.450 18.628 19.000 0.130 0.000 0.810 162 A HN 0.465 nan 8.150 nan 0.000 0.446 163 F N 1.626 121.673 119.950 0.161 0.000 2.102 163 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 163 F C 2.326 178.248 175.800 0.202 0.000 1.105 163 F CA 2.114 60.214 58.000 0.167 0.000 1.239 163 F CB -0.239 38.824 39.000 0.106 0.000 0.991 163 F HN 0.506 nan 8.300 nan 0.000 0.474 164 E N -0.584 119.885 120.200 0.448 0.000 2.347 164 E HA -0.008 4.341 4.350 -0.002 0.000 0.196 164 E C 2.289 179.029 176.600 0.234 0.000 1.008 164 E CA 0.978 57.571 56.400 0.322 0.000 0.852 164 E CB -0.822 29.079 29.700 0.335 0.000 0.783 164 E HN 0.439 nan 8.360 nan 0.000 0.505 165 G N 1.296 110.261 108.800 0.276 0.000 2.404 165 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.214 165 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.214 165 G C 1.611 176.657 174.900 0.243 0.000 1.189 165 G CA 0.492 45.752 45.100 0.268 0.000 0.789 165 G HN 0.389 nan 8.290 nan 0.000 0.533 166 G N 0.007 109.000 108.800 0.321 0.000 2.513 166 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.219 166 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.219 166 G C 1.676 176.607 174.900 0.053 0.000 1.160 166 G CA 1.304 46.556 45.100 0.254 0.000 0.767 166 G HN 0.432 nan 8.290 nan 0.000 0.571 167 Y N 0.864 121.056 120.300 -0.180 0.000 2.163 167 Y HA -0.047 4.502 4.550 -0.002 0.000 0.288 167 Y C 3.018 178.841 175.900 -0.128 0.000 1.136 167 Y CA 1.867 59.843 58.100 -0.206 0.000 1.147 167 Y CB -0.152 38.172 38.460 -0.226 0.000 0.987 167 Y HN 0.158 nan 8.280 nan 0.000 0.509 168 M N -0.388 119.242 119.600 0.051 0.000 2.082 168 M HA -0.287 4.192 4.480 -0.002 0.000 0.258 168 M C 2.499 178.718 176.300 -0.136 0.000 1.069 168 M CA 1.841 57.121 55.300 -0.032 0.000 1.102 168 M CB -0.755 31.847 32.600 0.004 0.000 1.336 168 M HN 0.426 nan 8.290 nan 0.000 0.404 169 A N 0.789 123.486 122.820 -0.204 0.000 1.859 169 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 169 A C 2.374 179.819 177.584 -0.232 0.000 1.198 169 A CA 2.272 54.114 52.037 -0.326 0.000 0.629 169 A CB -1.764 16.757 19.000 -0.798 0.000 0.830 169 A HN 0.563 nan 8.150 nan 0.000 0.446 170 G N -0.816 107.827 108.800 -0.261 0.000 2.491 170 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 170 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 170 G C 1.703 176.425 174.900 -0.296 0.000 1.180 170 G CA 0.961 45.857 45.100 -0.340 0.000 0.774 170 G HN 0.443 nan 8.290 nan 0.000 0.562 171 R N -0.703 119.578 120.500 -0.366 0.000 2.103 171 R HA -0.141 4.198 4.340 -0.002 0.000 0.242 171 R C 2.215 178.453 176.300 -0.102 0.000 1.142 171 R CA 1.436 57.359 56.100 -0.294 0.000 0.960 171 R CB -1.009 29.090 30.300 -0.335 0.000 0.858 171 R HN 0.537 nan 8.270 nan 0.000 0.439 172 Y N 1.766 121.968 120.300 -0.162 0.000 2.097 172 Y HA -0.210 4.340 4.550 -0.002 0.000 0.282 172 Y C 2.334 178.212 175.900 -0.036 0.000 1.152 172 Y CA 1.548 59.595 58.100 -0.088 0.000 1.136 172 Y CB -0.554 37.852 38.460 -0.090 0.000 0.975 172 Y HN -0.063 nan 8.280 nan 0.000 0.498 173 L N -0.607 120.634 121.223 0.031 0.000 2.013 173 L HA -0.294 4.045 4.340 -0.002 0.000 0.212 173 L C 2.497 179.382 176.870 0.025 0.000 1.073 173 L CA 1.885 56.737 54.840 0.020 0.000 0.753 173 L CB -0.822 41.257 42.059 0.034 0.000 0.890 173 L HN 0.277 nan 8.230 nan 0.000 0.432 174 I N -0.090 120.449 120.570 -0.053 0.000 2.163 174 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 174 I C 2.319 178.392 176.117 -0.074 0.000 1.085 174 I CA 1.461 62.721 61.300 -0.068 0.000 1.347 174 I CB -0.149 37.770 38.000 -0.135 0.000 1.044 174 I HN 0.261 nan 8.210 nan 0.000 0.408 175 E N 0.035 120.166 120.200 -0.115 0.000 2.472 175 E HA -0.126 4.223 4.350 -0.002 0.000 0.200 175 E C 1.624 178.132 176.600 -0.152 0.000 1.046 175 E CA 0.247 56.575 56.400 -0.121 0.000 0.871 175 E CB 0.131 29.754 29.700 -0.127 0.000 0.806 175 E HN 0.316 nan 8.360 nan 0.000 0.533 176 R N -0.747 119.652 120.500 -0.169 0.000 2.334 176 R HA 0.103 4.442 4.340 -0.002 0.000 0.216 176 R C 1.094 177.306 176.300 -0.146 0.000 0.905 176 R CA 0.704 56.703 56.100 -0.168 0.000 1.064 176 R CB 1.209 31.404 30.300 -0.175 0.000 1.046 176 R HN 0.283 nan 8.270 nan 0.000 0.508 177 G N 0.664 109.410 108.800 -0.089 0.000 2.192 177 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.193 177 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.193 177 G C -0.129 174.765 174.900 -0.011 0.000 0.999 177 G CA -0.509 44.570 45.100 -0.036 0.000 0.659 177 G HN 0.321 nan 8.290 nan 0.000 0.503 178 H N 0.302 119.427 119.070 0.092 0.000 2.580 178 H HA 0.508 5.063 4.556 -0.002 0.000 0.322 178 H C 1.140 176.495 175.328 0.045 0.000 1.082 178 H CA 0.151 56.260 56.048 0.101 0.000 1.383 178 H CB 1.198 30.985 29.762 0.042 0.000 1.450 178 H HN 0.251 nan 8.280 nan 0.000 0.505 179 R N 1.378 121.997 120.500 0.198 0.000 2.568 179 R HA 0.077 4.416 4.340 -0.002 0.000 0.254 179 R C -0.295 176.097 176.300 0.154 0.000 0.925 179 R CA 0.070 56.187 56.100 0.027 0.000 1.025 179 R CB 0.999 31.107 30.300 -0.320 0.000 1.428 179 R HN 0.600 nan 8.270 nan 0.000 0.573 180 E N 1.605 121.956 120.200 0.251 0.000 2.173 180 E HA 0.341 4.690 4.350 -0.002 0.000 0.249 180 E C -0.983 175.693 176.600 0.126 0.000 0.923 180 E CA -0.143 56.439 56.400 0.304 0.000 0.754 180 E CB 1.170 31.079 29.700 0.348 0.000 1.177 180 E HN 0.068 nan 8.360 nan 0.000 0.430 181 I N 1.192 121.869 120.570 0.178 0.000 2.603 181 I HA 0.577 4.746 4.170 -0.002 0.000 0.300 181 I C 0.666 176.855 176.117 0.120 0.000 1.017 181 I CA -0.731 60.630 61.300 0.102 0.000 1.098 181 I CB 2.093 40.244 38.000 0.252 0.000 1.279 181 I HN 0.365 nan 8.210 nan 0.000 0.437 182 G N 2.632 111.402 108.800 -0.050 0.000 2.685 182 G HA2 0.728 4.687 3.960 -0.002 0.000 0.298 182 G HA3 0.728 4.687 3.960 -0.002 0.000 0.298 182 G C -1.759 173.093 174.900 -0.080 0.000 1.277 182 G CA -0.711 44.350 45.100 -0.065 0.000 0.986 182 G HN 0.517 nan 8.290 nan 0.000 0.487 183 V N -0.068 119.780 119.914 -0.110 0.000 2.817 183 V HA 0.610 4.729 4.120 -0.002 0.000 0.303 183 V C -1.471 174.483 176.094 -0.232 0.000 1.151 183 V CA -0.822 61.327 62.300 -0.252 0.000 0.929 183 V CB 1.695 33.263 31.823 -0.425 0.000 1.030 183 V HN 0.645 nan 8.190 nan 0.000 0.427 184 I N 9.320 129.700 120.570 -0.316 0.000 2.388 184 I HA 0.451 4.620 4.170 -0.002 0.000 0.281 184 I C -2.283 173.607 176.117 -0.379 0.000 1.046 184 I CA -1.732 59.401 61.300 -0.278 0.000 1.187 184 I CB 1.826 39.682 38.000 -0.240 0.000 1.351 184 I HN 0.518 nan 8.210 nan 0.000 0.472 185 P HA 0.288 nan 4.420 nan 0.000 0.278 185 P C 0.122 177.179 177.300 -0.405 0.000 1.266 185 P CA -0.176 62.708 63.100 -0.360 0.000 0.807 185 P CB 1.020 32.586 31.700 -0.225 0.000 1.094 186 G N -0.220 108.277 108.800 -0.505 0.000 2.535 186 G HA2 0.470 4.429 3.960 -0.002 0.000 0.303 186 G HA3 0.470 4.429 3.960 -0.002 0.000 0.303 186 G C -2.554 172.092 174.900 -0.423 0.000 1.237 186 G CA -1.896 42.708 45.100 -0.828 0.000 0.986 186 G HN 0.349 nan 8.290 nan 0.000 0.494 187 P HA -0.025 nan 4.420 nan 0.000 0.260 187 P C 0.977 178.264 177.300 -0.022 0.000 1.172 187 P CA 0.329 63.369 63.100 -0.100 0.000 0.760 187 P CB 0.544 32.249 31.700 0.008 0.000 0.773 188 L N 2.411 123.627 121.223 -0.011 0.000 2.465 188 L HA -0.128 4.211 4.340 -0.002 0.000 0.224 188 L C 1.703 178.604 176.870 0.053 0.000 1.145 188 L CA 1.367 56.219 54.840 0.020 0.000 0.834 188 L CB -0.629 41.439 42.059 0.016 0.000 0.944 188 L HN 0.314 nan 8.230 nan 0.000 0.451 189 E N 0.369 120.608 120.200 0.064 0.000 2.435 189 E HA 0.104 4.453 4.350 -0.002 0.000 0.195 189 E C 0.674 177.350 176.600 0.127 0.000 1.029 189 E CA 0.240 56.691 56.400 0.086 0.000 0.865 189 E CB 0.163 29.910 29.700 0.079 0.000 0.833 189 E HN 0.397 nan 8.360 nan 0.000 0.510 190 A N 0.493 123.399 122.820 0.144 0.000 2.320 190 A HA 0.361 4.680 4.320 -0.002 0.000 0.334 190 A C 0.731 178.419 177.584 0.174 0.000 1.147 190 A CA -0.543 51.613 52.037 0.199 0.000 0.820 190 A CB 0.869 20.024 19.000 0.259 0.000 1.218 190 A HN 0.055 nan 8.150 nan 0.000 0.482 191 N N 0.625 119.440 118.700 0.192 0.000 2.039 191 N HA -0.192 4.547 4.740 -0.002 0.000 0.193 191 N C 1.695 177.275 175.510 0.115 0.000 1.044 191 N CA 3.064 56.206 53.050 0.153 0.000 0.847 191 N CB -0.465 38.127 38.487 0.175 0.000 1.030 191 N HN 0.722 nan 8.380 nan 0.000 0.422 192 T N -3.492 111.119 114.554 0.095 0.000 2.918 192 T HA -0.015 4.334 4.350 -0.002 0.000 0.271 192 T C 1.685 176.429 174.700 0.073 0.000 1.104 192 T CA 1.166 63.265 62.100 -0.003 0.000 1.114 192 T CB -0.883 67.901 68.868 -0.140 0.000 0.855 192 T HN 0.307 nan 8.240 nan 0.000 0.518 193 G N 1.203 110.091 108.800 0.147 0.000 2.682 193 G HA2 0.369 4.328 3.960 -0.002 0.000 0.221 193 G HA3 0.369 4.328 3.960 -0.002 0.000 0.221 193 G C 1.875 176.788 174.900 0.022 0.000 1.386 193 G CA 0.359 45.486 45.100 0.044 0.000 0.909 193 G HN 0.547 nan 8.290 nan 0.000 0.558 194 A N 0.687 123.541 122.820 0.056 0.000 1.903 194 A HA 0.019 4.338 4.320 -0.002 0.000 0.219 194 A C 2.632 180.284 177.584 0.114 0.000 1.191 194 A CA 2.583 54.665 52.037 0.074 0.000 0.638 194 A CB -1.263 17.786 19.000 0.081 0.000 0.823 194 A HN 0.713 nan 8.150 nan 0.000 0.451 195 G N -1.197 107.681 108.800 0.130 0.000 2.408 195 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 195 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 195 G C 1.764 176.778 174.900 0.191 0.000 1.150 195 G CA 0.818 46.035 45.100 0.195 0.000 0.776 195 G HN 0.571 nan 8.290 nan 0.000 0.542 196 R N -0.740 119.831 120.500 0.118 0.000 2.075 196 R HA 0.032 4.371 4.340 -0.002 0.000 0.232 196 R C 2.410 178.862 176.300 0.253 0.000 1.126 196 R CA 0.908 57.102 56.100 0.158 0.000 0.963 196 R CB -0.478 29.810 30.300 -0.020 0.000 0.858 196 R HN 0.339 nan 8.270 nan 0.000 0.435 197 L N 0.894 122.221 121.223 0.173 0.000 2.012 197 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 197 L C 2.171 179.200 176.870 0.264 0.000 1.073 197 L CA 2.064 57.028 54.840 0.207 0.000 0.748 197 L CB -0.924 41.195 42.059 0.099 0.000 0.891 197 L HN 0.137 nan 8.230 nan 0.000 0.431 198 A N -0.602 122.335 122.820 0.195 0.000 1.902 198 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 198 A C 2.366 179.964 177.584 0.023 0.000 1.181 198 A CA 1.519 53.672 52.037 0.194 0.000 0.623 198 A CB -1.577 17.595 19.000 0.286 0.000 0.818 198 A HN 0.529 nan 8.150 nan 0.000 0.443 199 G N -1.261 107.375 108.800 -0.273 0.000 2.442 199 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.219 199 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.219 199 G C 1.472 176.251 174.900 -0.201 0.000 1.141 199 G CA 1.221 45.774 45.100 -0.912 0.000 0.763 199 G HN 0.531 nan 8.290 nan 0.000 0.554 200 F N 0.576 120.478 119.950 -0.080 0.000 2.146 200 F HA 0.044 4.570 4.527 -0.002 0.000 0.298 200 F C 2.604 178.405 175.800 0.001 0.000 1.096 200 F CA 1.289 59.272 58.000 -0.028 0.000 1.275 200 F CB 0.031 39.125 39.000 0.157 0.000 1.008 200 F HN -0.010 nan 8.300 nan 0.000 0.480 201 M N 0.873 120.582 119.600 0.181 0.000 2.159 201 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 201 M C 2.207 178.494 176.300 -0.022 0.000 1.063 201 M CA 1.756 57.104 55.300 0.080 0.000 1.110 201 M CB -1.193 31.512 32.600 0.174 0.000 1.374 201 M HN 0.251 nan 8.290 nan 0.000 0.411 202 K N 0.557 120.979 120.400 0.037 0.000 2.009 202 K HA -0.121 4.198 4.320 -0.002 0.000 0.210 202 K C 1.908 178.568 176.600 0.099 0.000 1.049 202 K CA 2.093 58.452 56.287 0.120 0.000 0.929 202 K CB -0.406 32.233 32.500 0.232 0.000 0.714 202 K HN 0.160 nan 8.250 nan 0.000 0.440 203 A N 0.960 123.789 122.820 0.015 0.000 1.978 203 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 203 A C 2.171 179.594 177.584 -0.267 0.000 1.170 203 A CA 1.874 53.743 52.037 -0.281 0.000 0.636 203 A CB -0.542 17.977 19.000 -0.801 0.000 0.810 203 A HN 0.403 nan 8.150 nan 0.000 0.448 204 M N -0.123 119.284 119.600 -0.322 0.000 2.067 204 M HA -0.130 4.349 4.480 -0.002 0.000 0.260 204 M C 1.993 178.220 176.300 -0.121 0.000 1.069 204 M CA 1.555 56.700 55.300 -0.260 0.000 1.117 204 M CB -1.646 30.794 32.600 -0.267 0.000 1.334 204 M HN 0.528 nan 8.290 nan 0.000 0.407 205 E N 0.163 120.326 120.200 -0.062 0.000 2.118 205 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 205 E C 1.887 178.479 176.600 -0.013 0.000 0.992 205 E CA 1.105 57.495 56.400 -0.016 0.000 0.804 205 E CB -0.393 29.320 29.700 0.021 0.000 0.741 205 E HN 0.624 nan 8.360 nan 0.000 0.458 206 E N 0.323 120.521 120.200 -0.004 0.000 2.153 206 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 206 E C 1.435 178.018 176.600 -0.028 0.000 0.988 206 E CA 0.957 57.364 56.400 0.013 0.000 0.811 206 E CB 0.044 29.782 29.700 0.062 0.000 0.746 206 E HN 0.184 nan 8.360 nan 0.000 0.466 207 A N 0.115 122.893 122.820 -0.070 0.000 2.423 207 A HA 0.181 4.500 4.320 -0.002 0.000 0.246 207 A C 0.660 178.193 177.584 -0.085 0.000 1.278 207 A CA -0.189 51.796 52.037 -0.087 0.000 0.903 207 A CB -0.134 18.791 19.000 -0.126 0.000 0.997 207 A HN 0.236 nan 8.150 nan 0.000 0.510 208 M N -1.561 118.002 119.600 -0.061 0.000 2.682 208 M HA -0.198 4.281 4.480 -0.002 0.000 0.196 208 M C -0.450 175.816 176.300 -0.058 0.000 0.542 208 M CA 0.687 55.956 55.300 -0.051 0.000 0.593 208 M CB -2.141 30.429 32.600 -0.049 0.000 2.183 208 M HN 0.371 nan 8.290 nan 0.000 0.663 209 I N 2.271 122.801 120.570 -0.067 0.000 2.532 209 I HA 0.265 4.434 4.170 -0.002 0.000 0.292 209 I C 0.790 176.900 176.117 -0.013 0.000 1.014 209 I CA -0.052 61.219 61.300 -0.047 0.000 1.340 209 I CB 1.030 38.993 38.000 -0.062 0.000 1.422 209 I HN 0.035 nan 8.210 nan 0.000 0.528 210 K N 6.573 126.985 120.400 0.020 0.000 2.502 210 K HA 0.328 4.647 4.320 -0.002 0.000 0.254 210 K C -0.874 175.769 176.600 0.072 0.000 0.947 210 K CA -0.683 55.623 56.287 0.032 0.000 0.834 210 K CB 1.444 33.948 32.500 0.007 0.000 1.112 210 K HN 0.339 nan 8.250 nan 0.000 0.427 211 V N 4.028 124.006 119.914 0.107 0.000 2.313 211 V HA 0.188 4.307 4.120 -0.002 0.000 0.252 211 V C -2.049 174.098 176.094 0.089 0.000 1.112 211 V CA -1.720 60.679 62.300 0.165 0.000 0.984 211 V CB -0.218 31.790 31.823 0.308 0.000 1.157 211 V HN 0.651 nan 8.190 nan 0.000 0.493 212 P HA -0.035 nan 4.420 nan 0.000 0.257 212 P C 0.792 178.059 177.300 -0.055 0.000 1.162 212 P CA 0.549 63.550 63.100 -0.166 0.000 0.762 212 P CB 0.548 31.917 31.700 -0.551 0.000 0.753 213 E N 2.346 122.532 120.200 -0.023 0.000 2.219 213 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 213 E C 1.338 177.967 176.600 0.047 0.000 0.998 213 E CA 1.691 58.107 56.400 0.027 0.000 0.818 213 E CB -0.910 28.800 29.700 0.017 0.000 0.741 213 E HN 0.434 nan 8.360 nan 0.000 0.477 214 S N -0.951 114.747 115.700 -0.003 0.000 2.595 214 S HA -0.087 4.382 4.470 -0.002 0.000 0.235 214 S C 0.593 175.359 174.600 0.276 0.000 0.974 214 S CA 0.371 58.604 58.200 0.055 0.000 0.942 214 S CB -0.344 62.828 63.200 -0.046 0.000 0.766 214 S HN 0.436 nan 8.310 nan 0.000 0.536 215 W N 1.814 123.107 121.300 -0.011 0.000 3.005 215 W HA 0.539 5.198 4.660 -0.002 0.000 0.374 215 W C 0.168 176.670 176.519 -0.029 0.000 1.076 215 W CA -1.604 55.727 57.345 -0.024 0.000 1.794 215 W CB 0.169 29.618 29.460 -0.019 0.000 1.113 215 W HN 0.239 nan 8.180 nan 0.000 0.584 216 I N 0.825 121.498 120.570 0.171 0.000 2.418 216 I HA 0.603 4.772 4.170 -0.002 0.000 0.287 216 I C -1.411 174.714 176.117 0.014 0.000 1.008 216 I CA -0.803 60.534 61.300 0.062 0.000 1.104 216 I CB 1.451 39.490 38.000 0.065 0.000 1.264 216 I HN -0.303 nan 8.210 nan 0.000 0.438 217 V N 6.203 126.093 119.914 -0.040 0.000 2.525 217 V HA 0.341 4.460 4.120 -0.002 0.000 0.299 217 V C 0.153 176.191 176.094 -0.094 0.000 1.034 217 V CA -0.658 61.612 62.300 -0.049 0.000 0.863 217 V CB 1.561 33.358 31.823 -0.043 0.000 0.999 217 V HN 0.728 nan 8.190 nan 0.000 0.423 218 Q N 2.061 121.811 119.800 -0.084 0.000 2.361 218 Q HA 0.388 4.728 4.340 -0.002 0.000 0.276 218 Q C 0.427 176.346 176.000 -0.135 0.000 1.022 218 Q CA 0.770 56.502 55.803 -0.118 0.000 0.898 218 Q CB 1.619 30.307 28.738 -0.083 0.000 1.246 218 Q HN 1.026 nan 8.270 nan 0.000 0.410 219 G N 1.065 109.742 108.800 -0.205 0.000 3.175 219 G HA2 0.477 4.436 3.960 -0.002 0.000 0.255 219 G HA3 0.477 4.436 3.960 -0.002 0.000 0.255 219 G C -0.846 173.905 174.900 -0.248 0.000 1.352 219 G CA -0.431 44.545 45.100 -0.207 0.000 1.037 219 G HN 0.675 nan 8.290 nan 0.000 0.556 220 D N -2.983 117.284 120.400 -0.222 0.000 2.822 220 D HA 0.169 4.809 4.640 -0.002 0.000 0.327 220 D C 0.332 176.611 176.300 -0.036 0.000 1.577 220 D CA -0.729 53.177 54.000 -0.156 0.000 0.785 220 D CB -0.510 40.287 40.800 -0.005 0.000 1.199 220 D HN 0.228 nan 8.370 nan 0.000 0.443 221 F N -0.200 119.733 119.950 -0.028 0.000 2.778 221 F HA -0.261 4.265 4.527 -0.002 0.000 0.399 221 F C 0.472 176.276 175.800 0.007 0.000 0.604 221 F CA 0.793 58.772 58.000 -0.036 0.000 1.106 221 F CB -1.303 37.672 39.000 -0.042 0.000 1.643 221 F HN 0.115 nan 8.300 nan 0.000 0.290 222 E N 2.020 122.310 120.200 0.150 0.000 2.231 222 E HA 0.195 4.544 4.350 -0.002 0.000 0.277 222 E C -1.506 175.140 176.600 0.077 0.000 0.999 222 E CA -1.465 55.010 56.400 0.125 0.000 0.827 222 E CB 1.137 30.908 29.700 0.118 0.000 1.101 222 E HN -0.113 nan 8.360 nan 0.000 0.393 223 P HA -0.233 nan 4.420 nan 0.000 0.216 223 P C 1.208 178.547 177.300 0.065 0.000 1.150 223 P CA 1.423 64.557 63.100 0.056 0.000 0.843 223 P CB 0.427 32.147 31.700 0.034 0.000 0.787 224 E N 0.795 121.024 120.200 0.048 0.000 2.110 224 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 224 E C 2.120 178.772 176.600 0.087 0.000 0.988 224 E CA 1.891 58.323 56.400 0.054 0.000 0.804 224 E CB -0.581 29.125 29.700 0.010 0.000 0.745 224 E HN 0.247 nan 8.360 nan 0.000 0.458 225 S N -0.489 115.239 115.700 0.046 0.000 2.383 225 S HA -0.118 4.351 4.470 -0.002 0.000 0.229 225 S C 2.195 176.798 174.600 0.005 0.000 1.030 225 S CA 1.010 59.218 58.200 0.014 0.000 1.002 225 S CB -1.046 62.137 63.200 -0.028 0.000 0.829 225 S HN 0.404 nan 8.310 nan 0.000 0.467 226 G N 0.322 109.131 108.800 0.015 0.000 2.433 226 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.216 226 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.216 226 G C 1.182 176.087 174.900 0.007 0.000 1.186 226 G CA 0.859 45.954 45.100 -0.009 0.000 0.779 226 G HN 0.523 nan 8.290 nan 0.000 0.543 227 Y N 1.619 121.893 120.300 -0.043 0.000 1.993 227 Y HA -0.280 4.269 4.550 -0.002 0.000 0.267 227 Y C 3.184 179.062 175.900 -0.037 0.000 1.155 227 Y CA 2.564 60.641 58.100 -0.038 0.000 1.105 227 Y CB -0.316 38.126 38.460 -0.031 0.000 0.960 227 Y HN 0.096 nan 8.280 nan 0.000 0.486 228 R N 0.160 120.756 120.500 0.160 0.000 2.113 228 R HA -0.241 4.098 4.340 -0.002 0.000 0.244 228 R C 2.530 178.805 176.300 -0.041 0.000 1.142 228 R CA 1.669 57.803 56.100 0.057 0.000 0.953 228 R CB -1.129 29.217 30.300 0.078 0.000 0.860 228 R HN 0.525 nan 8.270 nan 0.000 0.438 229 A N 0.624 123.415 122.820 -0.049 0.000 1.849 229 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 229 A C 2.147 179.667 177.584 -0.106 0.000 1.202 229 A CA 1.972 53.964 52.037 -0.075 0.000 0.629 229 A CB -0.688 18.258 19.000 -0.090 0.000 0.834 229 A HN 0.281 nan 8.150 nan 0.000 0.447 230 M N -0.270 119.245 119.600 -0.141 0.000 2.088 230 M HA -0.275 4.204 4.480 -0.002 0.000 0.256 230 M C 2.207 178.404 176.300 -0.172 0.000 1.071 230 M CA 2.530 57.729 55.300 -0.168 0.000 1.097 230 M CB -0.965 31.517 32.600 -0.198 0.000 1.315 230 M HN 0.645 nan 8.290 nan 0.000 0.406 231 Q N -0.614 119.058 119.800 -0.213 0.000 1.998 231 Q HA -0.294 4.045 4.340 -0.002 0.000 0.209 231 Q C 2.238 178.181 176.000 -0.096 0.000 1.002 231 Q CA 2.565 58.258 55.803 -0.183 0.000 0.858 231 Q CB -0.438 28.183 28.738 -0.196 0.000 0.932 231 Q HN 0.671 nan 8.270 nan 0.000 0.416 232 Q N -0.290 119.470 119.800 -0.067 0.000 2.152 232 Q HA -0.207 4.132 4.340 -0.002 0.000 0.206 232 Q C 2.138 178.129 176.000 -0.015 0.000 0.985 232 Q CA 1.690 57.478 55.803 -0.025 0.000 0.863 232 Q CB -0.138 28.593 28.738 -0.013 0.000 0.904 232 Q HN 0.494 nan 8.270 nan 0.000 0.422 233 I N 0.302 120.839 120.570 -0.055 0.000 2.113 233 I HA -0.322 3.847 4.170 -0.002 0.000 0.238 233 I C 2.094 178.166 176.117 -0.074 0.000 1.070 233 I CA 1.152 62.407 61.300 -0.075 0.000 1.332 233 I CB -0.200 37.689 38.000 -0.184 0.000 1.044 233 I HN 0.178 nan 8.210 nan 0.000 0.402 234 L N -0.761 120.401 121.223 -0.102 0.000 2.362 234 L HA -0.079 4.260 4.340 -0.002 0.000 0.219 234 L C 1.668 178.523 176.870 -0.026 0.000 1.134 234 L CA 0.484 55.277 54.840 -0.079 0.000 0.807 234 L CB -0.581 41.420 42.059 -0.095 0.000 0.927 234 L HN 0.088 nan 8.230 nan 0.000 0.447 235 S N 0.634 116.323 115.700 -0.018 0.000 3.033 235 S HA 0.060 4.529 4.470 -0.002 0.000 0.258 235 S C 0.205 174.830 174.600 0.042 0.000 1.207 235 S CA -0.062 58.141 58.200 0.006 0.000 1.248 235 S CB -0.569 62.630 63.200 -0.002 0.000 0.932 235 S HN 0.466 nan 8.310 nan 0.000 0.472 236 Q N -0.534 119.307 119.800 0.069 0.000 2.418 236 Q HA 0.452 4.791 4.340 -0.002 0.000 0.282 236 Q C -2.447 173.637 176.000 0.140 0.000 1.044 236 Q CA -1.822 54.048 55.803 0.112 0.000 0.813 236 Q CB 1.194 30.024 28.738 0.153 0.000 1.428 236 Q HN -0.049 nan 8.270 nan 0.000 0.402 237 P HA -0.283 nan 4.420 nan 0.000 0.216 237 P C -0.237 177.201 177.300 0.231 0.000 1.167 237 P CA 1.611 64.796 63.100 0.143 0.000 0.914 237 P CB -0.056 31.715 31.700 0.118 0.000 0.793 238 H N 0.444 119.609 119.070 0.158 0.000 2.488 238 H HA 0.415 4.970 4.556 -0.002 0.000 0.322 238 H C 0.201 175.814 175.328 0.476 0.000 1.078 238 H CA -1.033 55.161 56.048 0.243 0.000 1.260 238 H CB 0.809 30.666 29.762 0.158 0.000 1.425 238 H HN 0.057 nan 8.280 nan 0.000 0.471 239 R N 4.808 125.469 120.500 0.269 0.000 2.750 239 R HA 0.499 4.838 4.340 -0.002 0.000 0.281 239 R C -3.104 172.984 176.300 -0.354 0.000 0.972 239 R CA -2.151 53.947 56.100 -0.003 0.000 0.912 239 R CB 1.706 31.964 30.300 -0.071 0.000 1.187 239 R HN 0.346 nan 8.270 nan 0.000 0.464 240 P HA -0.005 nan 4.420 nan 0.000 0.272 240 P C 0.142 177.228 177.300 -0.355 0.000 1.254 240 P CA -0.178 62.337 63.100 -0.976 0.000 0.795 240 P CB 0.798 31.715 31.700 -1.306 0.000 1.022 241 T N -4.035 110.434 114.554 -0.141 0.000 3.023 241 T HA 0.545 4.894 4.350 -0.002 0.000 0.253 241 T C 0.432 175.095 174.700 -0.061 0.000 1.038 241 T CA 0.073 62.178 62.100 0.008 0.000 0.962 241 T CB -0.094 68.904 68.868 0.217 0.000 1.018 241 T HN 0.642 nan 8.240 nan 0.000 0.521 242 A N 0.501 123.206 122.820 -0.191 0.000 2.549 242 A HA 0.730 5.049 4.320 -0.002 0.000 0.297 242 A C -1.415 176.047 177.584 -0.203 0.000 1.061 242 A CA -0.703 51.147 52.037 -0.311 0.000 0.690 242 A CB 1.964 20.567 19.000 -0.663 0.000 1.287 242 A HN 0.295 nan 8.150 nan 0.000 0.402 243 V N 1.804 121.632 119.914 -0.144 0.000 2.638 243 V HA 0.543 4.662 4.120 -0.002 0.000 0.306 243 V C -1.209 174.907 176.094 0.036 0.000 1.052 243 V CA -0.487 61.761 62.300 -0.087 0.000 0.885 243 V CB 1.763 33.506 31.823 -0.133 0.000 0.999 243 V HN 0.855 nan 8.190 nan 0.000 0.424 244 F N 4.785 124.609 119.950 -0.210 0.000 2.391 244 F HA 0.596 5.122 4.527 -0.002 0.000 0.359 244 F C -0.100 175.557 175.800 -0.238 0.000 1.122 244 F CA -1.416 56.438 58.000 -0.244 0.000 1.120 244 F CB 0.875 39.541 39.000 -0.557 0.000 1.142 244 F HN 0.560 nan 8.300 nan 0.000 0.483 245 C N 6.371 125.488 119.300 -0.304 0.000 2.281 245 C HA 0.494 4.953 4.460 -0.002 0.000 0.323 245 C C 1.717 176.317 174.990 -0.650 0.000 1.270 245 C CA 0.007 58.751 59.018 -0.458 0.000 1.559 245 C CB -0.201 27.451 27.740 -0.148 0.000 2.239 245 C HN 1.072 nan 8.230 nan 0.000 0.488 246 G N 3.686 112.038 108.800 -0.747 0.000 2.549 246 G HA2 0.289 4.248 3.960 -0.002 0.000 0.222 246 G HA3 0.289 4.248 3.960 -0.002 0.000 0.222 246 G C 0.674 175.473 174.900 -0.168 0.000 1.100 246 G CA 0.981 45.751 45.100 -0.550 0.000 0.739 246 G HN 1.249 nan 8.290 nan 0.000 0.577 247 G N -1.501 107.271 108.800 -0.046 0.000 2.732 247 G HA2 0.417 4.376 3.960 -0.002 0.000 0.296 247 G HA3 0.417 4.376 3.960 -0.002 0.000 0.296 247 G C -0.241 174.720 174.900 0.102 0.000 1.448 247 G CA -0.121 45.034 45.100 0.093 0.000 0.911 247 G HN -0.114 nan 8.290 nan 0.000 0.528 248 D N 0.792 121.262 120.400 0.116 0.000 2.106 248 D HA -0.148 4.491 4.640 -0.002 0.000 0.191 248 D C 2.658 179.128 176.300 0.283 0.000 0.997 248 D CA 0.933 55.038 54.000 0.175 0.000 0.834 248 D CB 0.157 41.012 40.800 0.091 0.000 0.956 248 D HN 0.346 nan 8.370 nan 0.000 0.448 249 I N 0.512 121.216 120.570 0.223 0.000 2.248 249 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 249 I C 2.412 178.603 176.117 0.123 0.000 1.107 249 I CA 1.066 62.481 61.300 0.191 0.000 1.373 249 I CB -0.848 37.244 38.000 0.153 0.000 1.055 249 I HN 0.125 nan 8.210 nan 0.000 0.418 250 M N 0.249 119.910 119.600 0.102 0.000 2.175 250 M HA -0.121 4.358 4.480 -0.002 0.000 0.264 250 M C 2.455 178.776 176.300 0.036 0.000 1.063 250 M CA 1.686 57.012 55.300 0.042 0.000 1.119 250 M CB -0.341 32.245 32.600 -0.025 0.000 1.377 250 M HN 0.255 nan 8.290 nan 0.000 0.415 251 A N 0.353 123.219 122.820 0.078 0.000 1.930 251 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 251 A C 2.146 179.782 177.584 0.086 0.000 1.175 251 A CA 1.653 53.743 52.037 0.087 0.000 0.627 251 A CB -0.694 18.399 19.000 0.156 0.000 0.815 251 A HN 0.592 nan 8.150 nan 0.000 0.443 252 M N -0.034 119.618 119.600 0.086 0.000 2.108 252 M HA -0.106 4.373 4.480 -0.002 0.000 0.261 252 M C 1.978 178.231 176.300 -0.078 0.000 1.066 252 M CA 2.193 57.396 55.300 -0.161 0.000 1.107 252 M CB -0.473 31.924 32.600 -0.339 0.000 1.356 252 M HN 0.311 nan 8.290 nan 0.000 0.406 253 G N -0.570 108.230 108.800 0.001 0.000 2.402 253 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.216 253 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.216 253 G C 1.542 176.474 174.900 0.053 0.000 1.162 253 G CA 0.822 45.968 45.100 0.076 0.000 0.777 253 G HN 0.659 nan 8.290 nan 0.000 0.539 254 A N 0.416 123.231 122.820 -0.008 0.000 1.908 254 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 254 A C 2.351 179.897 177.584 -0.063 0.000 1.181 254 A CA 1.443 53.442 52.037 -0.064 0.000 0.627 254 A CB -0.421 18.543 19.000 -0.059 0.000 0.818 254 A HN 0.299 nan 8.150 nan 0.000 0.445 255 L N -0.577 120.632 121.223 -0.023 0.000 2.017 255 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 255 L C 2.800 179.659 176.870 -0.018 0.000 1.073 255 L CA 1.669 56.500 54.840 -0.016 0.000 0.745 255 L CB -1.399 40.658 42.059 -0.004 0.000 0.894 255 L HN 0.616 nan 8.230 nan 0.000 0.432 256 C N -0.798 118.507 119.300 0.008 0.000 2.388 256 C HA -0.275 4.184 4.460 -0.002 0.000 0.277 256 C C 3.033 178.056 174.990 0.056 0.000 1.210 256 C CA 1.111 60.172 59.018 0.072 0.000 1.743 256 C CB -1.206 26.637 27.740 0.170 0.000 2.047 256 C HN 0.627 nan 8.230 nan 0.000 0.458 257 A N 0.334 123.089 122.820 -0.109 0.000 1.892 257 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 257 A C 2.480 179.948 177.584 -0.193 0.000 1.188 257 A CA 2.840 54.630 52.037 -0.411 0.000 0.631 257 A CB -1.322 17.173 19.000 -0.841 0.000 0.822 257 A HN 0.950 nan 8.150 nan 0.000 0.447 258 A N -0.009 122.728 122.820 -0.138 0.000 1.865 258 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 258 A C 1.851 179.404 177.584 -0.051 0.000 1.191 258 A CA 2.362 54.346 52.037 -0.089 0.000 0.623 258 A CB -1.012 17.948 19.000 -0.067 0.000 0.826 258 A HN 0.623 nan 8.150 nan 0.000 0.444 259 D N -0.618 119.765 120.400 -0.028 0.000 2.133 259 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 259 D C 1.841 178.143 176.300 0.002 0.000 0.997 259 D CA 1.783 55.780 54.000 -0.005 0.000 0.840 259 D CB -0.178 40.628 40.800 0.009 0.000 0.947 259 D HN 0.656 nan 8.370 nan 0.000 0.452 260 E N -0.773 119.431 120.200 0.007 0.000 2.204 260 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 260 E C 1.583 178.186 176.600 0.005 0.000 0.989 260 E CA 0.624 57.039 56.400 0.026 0.000 0.824 260 E CB -0.051 29.699 29.700 0.084 0.000 0.756 260 E HN 0.525 nan 8.360 nan 0.000 0.477 261 M N -0.372 119.215 119.600 -0.022 0.000 2.505 261 M HA 0.159 4.638 4.480 -0.002 0.000 0.230 261 M C 1.044 177.336 176.300 -0.013 0.000 1.153 261 M CA 0.474 55.761 55.300 -0.023 0.000 0.997 261 M CB 0.532 33.105 32.600 -0.045 0.000 1.606 261 M HN 0.213 nan 8.290 nan 0.000 0.481 262 G N 1.482 110.278 108.800 -0.007 0.000 2.166 262 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.260 262 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.260 262 G C -0.117 174.779 174.900 -0.006 0.000 0.986 262 G CA -0.124 44.975 45.100 -0.003 0.000 0.683 262 G HN 0.342 nan 8.290 nan 0.000 0.527 263 L N 0.226 121.440 121.223 -0.015 0.000 2.395 263 L HA 0.624 4.963 4.340 -0.002 0.000 0.269 263 L C 0.851 177.715 176.870 -0.010 0.000 1.133 263 L CA -0.744 54.087 54.840 -0.016 0.000 0.812 263 L CB 1.090 43.130 42.059 -0.032 0.000 1.125 263 L HN 0.106 nan 8.230 nan 0.000 0.452 264 R N 1.642 122.140 120.500 -0.004 0.000 2.407 264 R HA 0.614 4.953 4.340 -0.002 0.000 0.303 264 R C -1.390 174.914 176.300 0.006 0.000 0.981 264 R CA -0.621 55.481 56.100 0.004 0.000 0.905 264 R CB 1.614 31.919 30.300 0.009 0.000 1.099 264 R HN 0.343 nan 8.270 nan 0.000 0.459 265 V N 6.058 125.979 119.914 0.011 0.000 2.448 265 V HA 0.330 4.449 4.120 -0.002 0.000 0.295 265 V C -1.583 174.529 176.094 0.030 0.000 1.025 265 V CA -1.335 60.975 62.300 0.017 0.000 0.859 265 V CB 1.986 33.819 31.823 0.016 0.000 0.988 265 V HN 0.665 nan 8.190 nan 0.000 0.431 266 P HA 0.077 nan 4.420 nan 0.000 0.255 266 P C 0.915 178.238 177.300 0.040 0.000 1.248 266 P CA 0.129 63.253 63.100 0.039 0.000 0.807 266 P CB 0.577 32.312 31.700 0.058 0.000 1.150 267 Q N 0.655 120.474 119.800 0.032 0.000 2.118 267 Q HA -0.201 4.138 4.340 -0.002 0.000 0.211 267 Q C 1.538 177.554 176.000 0.025 0.000 0.998 267 Q CA 2.250 58.069 55.803 0.028 0.000 0.872 267 Q CB -0.795 27.956 28.738 0.020 0.000 0.925 267 Q HN 0.331 nan 8.270 nan 0.000 0.414 268 D N -0.983 119.426 120.400 0.016 0.000 2.259 268 D HA 0.051 4.691 4.640 -0.002 0.000 0.216 268 D C 0.124 176.426 176.300 0.003 0.000 0.961 268 D CA 0.683 54.688 54.000 0.009 0.000 0.878 268 D CB 0.529 41.328 40.800 -0.002 0.000 1.009 268 D HN 0.157 nan 8.370 nan 0.000 0.490 269 V N -0.819 119.091 119.914 -0.007 0.000 2.760 269 V HA 0.561 4.680 4.120 -0.002 0.000 0.309 269 V C -0.121 175.961 176.094 -0.020 0.000 1.077 269 V CA -1.017 61.265 62.300 -0.031 0.000 0.910 269 V CB 2.141 33.921 31.823 -0.071 0.000 1.008 269 V HN -0.205 nan 8.190 nan 0.000 0.424 270 S N 2.986 118.660 115.700 -0.043 0.000 2.541 270 S HA 0.854 5.323 4.470 -0.002 0.000 0.283 270 S C -0.756 173.802 174.600 -0.070 0.000 1.196 270 S CA -0.397 57.775 58.200 -0.047 0.000 1.062 270 S CB 1.204 64.327 63.200 -0.128 0.000 1.009 270 S HN 0.781 nan 8.310 nan 0.000 0.502 271 L N 4.720 125.936 121.223 -0.012 0.000 2.455 271 L HA 0.710 5.049 4.340 -0.002 0.000 0.264 271 L C -1.316 175.587 176.870 0.056 0.000 0.968 271 L CA -0.432 54.413 54.840 0.008 0.000 0.827 271 L CB 1.683 43.750 42.059 0.013 0.000 1.317 271 L HN 0.707 nan 8.230 nan 0.000 0.407 272 I N 3.422 124.052 120.570 0.100 0.000 2.533 272 I HA 0.744 4.913 4.170 -0.002 0.000 0.290 272 I C -0.059 176.201 176.117 0.237 0.000 1.056 272 I CA -0.233 61.147 61.300 0.132 0.000 1.057 272 I CB 1.955 40.023 38.000 0.114 0.000 1.240 272 I HN 0.753 nan 8.210 nan 0.000 0.423 273 G N 5.245 114.148 108.800 0.171 0.000 2.940 273 G HA2 0.442 4.401 3.960 -0.002 0.000 0.164 273 G HA3 0.442 4.401 3.960 -0.002 0.000 0.164 273 G C -1.953 173.132 174.900 0.308 0.000 1.326 273 G CA -0.168 45.053 45.100 0.202 0.000 1.020 273 G HN 0.533 nan 8.290 nan 0.000 0.586 274 Y N -0.856 119.494 120.300 0.084 0.000 2.337 274 Y HA 0.408 4.957 4.550 -0.002 0.000 0.318 274 Y C -0.581 175.307 175.900 -0.020 0.000 1.258 274 Y CA -0.734 57.411 58.100 0.074 0.000 1.132 274 Y CB 1.592 40.121 38.460 0.115 0.000 1.307 274 Y HN 0.625 nan 8.280 nan 0.000 0.428 275 D N 1.708 122.307 120.400 0.332 0.000 1.874 275 D HA -0.166 4.473 4.640 -0.002 0.000 0.249 275 D C -0.408 175.901 176.300 0.016 0.000 0.589 275 D CA 1.051 55.155 54.000 0.173 0.000 1.013 275 D CB -0.855 39.971 40.800 0.044 0.000 1.484 275 D HN 0.512 nan 8.370 nan 0.000 0.774 276 N N 0.747 119.442 118.700 -0.008 0.000 2.681 276 N HA -0.157 4.582 4.740 -0.002 0.000 0.259 276 N C -0.971 174.527 175.510 -0.019 0.000 1.066 276 N CA 0.710 53.743 53.050 -0.028 0.000 0.717 276 N CB -1.133 37.394 38.487 0.067 0.000 0.885 276 N HN 0.237 nan 8.380 nan 0.000 0.547 277 V N 2.389 122.284 119.914 -0.032 0.000 2.843 277 V HA 0.088 4.207 4.120 -0.002 0.000 0.305 277 V C 2.162 178.251 176.094 -0.009 0.000 1.065 277 V CA -0.016 62.286 62.300 0.005 0.000 1.116 277 V CB 1.038 32.886 31.823 0.041 0.000 0.968 277 V HN 0.533 nan 8.190 nan 0.000 0.487 278 R N 2.865 123.383 120.500 0.031 0.000 2.208 278 R HA -0.229 4.110 4.340 -0.002 0.000 0.262 278 R C 1.112 177.460 176.300 0.079 0.000 1.166 278 R CA 2.348 58.480 56.100 0.053 0.000 0.987 278 R CB -0.225 30.113 30.300 0.063 0.000 0.887 278 R HN 0.955 nan 8.270 nan 0.000 0.459 279 N N -1.661 117.094 118.700 0.091 0.000 2.416 279 N HA 0.181 4.920 4.740 -0.002 0.000 0.267 279 N C 0.769 176.283 175.510 0.006 0.000 1.294 279 N CA 0.240 53.400 53.050 0.182 0.000 0.891 279 N CB 0.961 39.630 38.487 0.303 0.000 1.238 279 N HN -0.001 nan 8.380 nan 0.000 0.508 280 A N 1.743 124.311 122.820 -0.419 0.000 1.969 280 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 280 A C 2.257 179.470 177.584 -0.620 0.000 1.169 280 A CA 0.697 52.033 52.037 -1.168 0.000 0.635 280 A CB -0.505 18.036 19.000 -0.766 0.000 0.810 280 A HN 0.300 nan 8.150 nan 0.000 0.445 281 R N -1.181 119.105 120.500 -0.358 0.000 2.241 281 R HA -0.137 4.202 4.340 -0.002 0.000 0.224 281 R C 0.206 176.245 176.300 -0.435 0.000 1.101 281 R CA 1.253 57.107 56.100 -0.410 0.000 0.995 281 R CB -0.297 29.664 30.300 -0.565 0.000 0.870 281 R HN 0.620 nan 8.270 nan 0.000 0.463 282 Y N -0.985 119.345 120.300 0.050 0.000 2.555 282 Y HA 0.211 4.760 4.550 -0.002 0.000 0.259 282 Y C 0.095 176.190 175.900 0.325 0.000 1.179 282 Y CA -0.746 57.446 58.100 0.154 0.000 1.230 282 Y CB 0.145 38.683 38.460 0.130 0.000 1.146 282 Y HN -0.204 nan 8.280 nan 0.000 0.526 283 F N 0.264 120.278 119.950 0.106 0.000 2.435 283 F HA 0.282 4.808 4.527 -0.002 0.000 0.316 283 F C 0.964 176.801 175.800 0.061 0.000 1.220 283 F CA -0.699 57.348 58.000 0.077 0.000 1.241 283 F CB 0.385 39.414 39.000 0.049 0.000 1.234 283 F HN -0.341 nan 8.300 nan 0.000 0.569 284 T N 3.993 118.680 114.554 0.222 0.000 2.864 284 T HA 0.374 4.723 4.350 -0.002 0.000 0.310 284 T C -2.346 172.416 174.700 0.104 0.000 1.040 284 T CA -1.086 61.093 62.100 0.130 0.000 0.977 284 T CB 1.186 70.105 68.868 0.085 0.000 0.976 284 T HN 0.233 nan 8.240 nan 0.000 0.459 285 P HA 0.509 nan 4.420 nan 0.000 0.279 285 P C -0.702 176.666 177.300 0.114 0.000 1.276 285 P CA -0.727 62.428 63.100 0.092 0.000 0.801 285 P CB 0.556 32.294 31.700 0.063 0.000 1.127 286 A N 1.246 124.103 122.820 0.061 0.000 2.553 286 A HA 0.073 4.392 4.320 -0.002 0.000 0.258 286 A C 0.303 177.881 177.584 -0.011 0.000 1.069 286 A CA -0.103 51.935 52.037 0.003 0.000 0.767 286 A CB -1.175 17.788 19.000 -0.061 0.000 0.997 286 A HN 0.547 nan 8.150 nan 0.000 0.512 287 L N 3.641 124.837 121.223 -0.044 0.000 2.534 287 L HA 0.143 4.482 4.340 -0.002 0.000 0.271 287 L C 0.718 177.535 176.870 -0.088 0.000 1.178 287 L CA 1.165 55.970 54.840 -0.059 0.000 0.907 287 L CB 0.291 42.252 42.059 -0.163 0.000 1.164 287 L HN 0.661 nan 8.230 nan 0.000 0.482 288 T N 4.578 119.104 114.554 -0.045 0.000 2.749 288 T HA 0.452 4.801 4.350 -0.002 0.000 0.295 288 T C 0.065 174.708 174.700 -0.095 0.000 0.936 288 T CA -0.015 62.035 62.100 -0.085 0.000 1.060 288 T CB 0.471 69.304 68.868 -0.058 0.000 0.904 288 T HN 0.816 nan 8.240 nan 0.000 0.500 289 T N 2.730 117.199 114.554 -0.141 0.000 2.762 289 T HA 0.565 4.914 4.350 -0.002 0.000 0.301 289 T C -1.395 173.186 174.700 -0.199 0.000 1.299 289 T CA -0.736 61.287 62.100 -0.129 0.000 1.005 289 T CB 0.800 69.619 68.868 -0.082 0.000 1.377 289 T HN 0.230 nan 8.240 nan 0.000 0.504 290 I N 3.553 123.948 120.570 -0.293 0.000 2.342 290 I HA 0.310 4.479 4.170 -0.002 0.000 0.291 290 I C 0.437 176.377 176.117 -0.295 0.000 1.010 290 I CA -0.626 60.416 61.300 -0.431 0.000 1.308 290 I CB 0.786 38.209 38.000 -0.962 0.000 1.400 290 I HN 0.639 nan 8.210 nan 0.000 0.488 291 H N 6.803 125.748 119.070 -0.207 0.000 2.527 291 H HA 0.308 4.863 4.556 -0.002 0.000 0.321 291 H C -0.853 174.474 175.328 -0.002 0.000 1.087 291 H CA -0.537 55.461 56.048 -0.084 0.000 1.337 291 H CB 1.333 31.056 29.762 -0.065 0.000 1.440 291 H HN 0.613 nan 8.280 nan 0.000 0.490 292 Q N 6.715 126.206 119.800 -0.514 0.000 2.314 292 Q HA 0.344 4.683 4.340 -0.002 0.000 0.259 292 Q C -2.594 173.052 176.000 -0.590 0.000 0.951 292 Q CA -2.087 53.559 55.803 -0.261 0.000 0.909 292 Q CB 1.490 30.267 28.738 0.064 0.000 1.236 292 Q HN 0.433 nan 8.270 nan 0.000 0.444 293 P HA 0.003 nan 4.420 nan 0.000 0.267 293 P C -0.731 176.556 177.300 -0.022 0.000 1.328 293 P CA 0.197 63.346 63.100 0.082 0.000 0.990 293 P CB 0.441 32.244 31.700 0.172 0.000 1.168 294 K N 2.016 122.373 120.400 -0.072 0.000 2.067 294 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 294 K C 0.890 177.459 176.600 -0.051 0.000 1.048 294 K CA 1.030 57.261 56.287 -0.093 0.000 0.954 294 K CB -0.532 31.873 32.500 -0.159 0.000 0.737 294 K HN 0.147 nan 8.250 nan 0.000 0.444 295 D N 1.625 122.019 120.400 -0.011 0.000 2.149 295 D HA -0.105 4.534 4.640 -0.002 0.000 0.198 295 D C 1.659 177.963 176.300 0.007 0.000 0.990 295 D CA 1.767 55.767 54.000 -0.002 0.000 0.839 295 D CB 0.130 40.944 40.800 0.023 0.000 0.948 295 D HN 0.232 nan 8.370 nan 0.000 0.460 296 S N -0.465 115.249 115.700 0.023 0.000 2.478 296 S HA 0.040 4.509 4.470 -0.002 0.000 0.222 296 S C 1.870 176.479 174.600 0.015 0.000 1.008 296 S CA -0.113 58.104 58.200 0.028 0.000 0.928 296 S CB 0.004 63.233 63.200 0.048 0.000 0.781 296 S HN 0.231 nan 8.310 nan 0.000 0.518 297 L N 1.668 122.890 121.223 -0.001 0.000 2.217 297 L HA 0.083 4.422 4.340 -0.002 0.000 0.211 297 L C 2.244 179.102 176.870 -0.020 0.000 1.107 297 L CA 1.112 55.942 54.840 -0.016 0.000 0.783 297 L CB -0.627 41.410 42.059 -0.037 0.000 0.919 297 L HN 0.450 nan 8.230 nan 0.000 0.442 298 G N -0.446 108.342 108.800 -0.021 0.000 2.417 298 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.212 298 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.212 298 G C 1.331 176.250 174.900 0.033 0.000 1.187 298 G CA 0.575 45.668 45.100 -0.012 0.000 0.804 298 G HN 0.567 nan 8.290 nan 0.000 0.534 299 E N 0.052 120.272 120.200 0.033 0.000 2.153 299 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 299 E C 2.139 178.786 176.600 0.079 0.000 0.988 299 E CA 1.589 58.032 56.400 0.072 0.000 0.811 299 E CB -0.520 29.207 29.700 0.045 0.000 0.746 299 E HN 0.270 nan 8.360 nan 0.000 0.466 300 T N 0.411 114.988 114.554 0.037 0.000 2.821 300 T HA -0.030 4.319 4.350 -0.002 0.000 0.267 300 T C 1.851 176.549 174.700 -0.003 0.000 1.046 300 T CA 1.304 63.413 62.100 0.015 0.000 1.139 300 T CB -0.241 68.628 68.868 0.002 0.000 0.871 300 T HN 0.424 nan 8.240 nan 0.000 0.454 301 A N 0.954 123.774 122.820 0.001 0.000 1.873 301 A HA -0.021 4.298 4.320 -0.002 0.000 0.215 301 A C 1.978 179.539 177.584 -0.039 0.000 1.186 301 A CA 1.271 53.290 52.037 -0.031 0.000 0.616 301 A CB -1.013 17.968 19.000 -0.032 0.000 0.823 301 A HN 0.485 nan 8.150 nan 0.000 0.442 302 F N 1.674 121.569 119.950 -0.092 0.000 2.202 302 F HA -0.206 4.320 4.527 -0.002 0.000 0.301 302 F C 1.919 177.646 175.800 -0.121 0.000 1.082 302 F CA 1.909 59.841 58.000 -0.114 0.000 1.313 302 F CB -0.186 38.753 39.000 -0.101 0.000 1.024 302 F HN 0.229 nan 8.300 nan 0.000 0.495 303 N N -0.002 118.634 118.700 -0.107 0.000 2.216 303 N HA -0.124 4.615 4.740 -0.002 0.000 0.183 303 N C 1.953 177.336 175.510 -0.211 0.000 1.017 303 N CA 1.573 54.526 53.050 -0.161 0.000 0.861 303 N CB -0.448 38.024 38.487 -0.026 0.000 0.986 303 N HN 0.361 nan 8.380 nan 0.000 0.428 304 M N 0.049 119.548 119.600 -0.168 0.000 2.086 304 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 304 M C 1.961 178.133 176.300 -0.213 0.000 1.067 304 M CA 1.067 56.275 55.300 -0.154 0.000 1.116 304 M CB -0.281 32.248 32.600 -0.119 0.000 1.348 304 M HN 0.044 nan 8.290 nan 0.000 0.407 305 L N 0.430 121.481 121.223 -0.287 0.000 2.012 305 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 305 L C 2.223 178.854 176.870 -0.398 0.000 1.073 305 L CA 1.705 56.347 54.840 -0.329 0.000 0.748 305 L CB -0.714 41.115 42.059 -0.382 0.000 0.891 305 L HN 0.170 nan 8.230 nan 0.000 0.431 306 L N -0.376 120.490 121.223 -0.594 0.000 2.042 306 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 306 L C 2.224 178.931 176.870 -0.273 0.000 1.076 306 L CA 2.054 56.578 54.840 -0.526 0.000 0.749 306 L CB -0.936 40.772 42.059 -0.585 0.000 0.893 306 L HN 0.459 nan 8.230 nan 0.000 0.432 307 D N -0.640 119.628 120.400 -0.219 0.000 2.120 307 D HA -0.264 4.375 4.640 -0.002 0.000 0.191 307 D C 2.391 178.626 176.300 -0.109 0.000 0.994 307 D CA 1.695 55.616 54.000 -0.132 0.000 0.838 307 D CB -0.100 40.632 40.800 -0.113 0.000 0.976 307 D HN 0.131 nan 8.370 nan 0.000 0.447 308 R N -0.495 119.936 120.500 -0.115 0.000 2.119 308 R HA -0.153 4.186 4.340 -0.002 0.000 0.246 308 R C 2.609 178.865 176.300 -0.074 0.000 1.146 308 R CA 1.454 57.505 56.100 -0.083 0.000 0.962 308 R CB -0.388 29.860 30.300 -0.088 0.000 0.863 308 R HN 0.344 nan 8.270 nan 0.000 0.442 309 I N -0.773 119.730 120.570 -0.112 0.000 2.060 309 I HA -0.300 3.869 4.170 -0.002 0.000 0.233 309 I C 2.426 178.510 176.117 -0.055 0.000 1.054 309 I CA 1.511 62.761 61.300 -0.083 0.000 1.318 309 I CB -0.539 37.383 38.000 -0.130 0.000 1.054 309 I HN 0.135 nan 8.210 nan 0.000 0.395 310 V N 1.616 121.487 119.914 -0.072 0.000 2.222 310 V HA -0.253 3.866 4.120 -0.002 0.000 0.240 310 V C 1.429 177.506 176.094 -0.028 0.000 1.040 310 V CA 2.159 64.435 62.300 -0.041 0.000 0.988 310 V CB -0.830 30.973 31.823 -0.033 0.000 0.633 310 V HN 0.494 nan 8.190 nan 0.000 0.452 311 N N 0.735 119.414 118.700 -0.034 0.000 2.654 311 N HA -0.027 4.712 4.740 -0.002 0.000 0.204 311 N C 0.523 176.023 175.510 -0.018 0.000 1.446 311 N CA 0.434 53.471 53.050 -0.022 0.000 0.895 311 N CB -1.268 37.204 38.487 -0.025 0.000 1.132 311 N HN 0.638 nan 8.380 nan 0.000 0.462 312 K N 0.332 120.723 120.400 -0.015 0.000 3.679 312 K HA -0.285 4.034 4.320 -0.002 0.000 0.274 312 K C 0.221 176.817 176.600 -0.006 0.000 0.839 312 K CA 0.335 56.618 56.287 -0.006 0.000 0.663 312 K CB -0.704 31.800 32.500 0.008 0.000 1.638 312 K HN 0.408 nan 8.250 nan 0.000 0.443 313 R N 0.531 121.021 120.500 -0.017 0.000 2.679 313 R HA 0.024 4.363 4.340 -0.002 0.000 0.269 313 R C 0.796 177.093 176.300 -0.004 0.000 1.076 313 R CA 0.051 56.143 56.100 -0.014 0.000 1.160 313 R CB 0.640 30.924 30.300 -0.027 0.000 1.054 313 R HN 0.250 nan 8.270 nan 0.000 0.507 314 E N 1.138 121.339 120.200 0.003 0.000 2.441 314 E HA 0.034 4.383 4.350 -0.002 0.000 0.212 314 E C -0.526 176.083 176.600 0.016 0.000 0.840 314 E CA 0.322 56.731 56.400 0.015 0.000 1.143 314 E CB 0.617 30.328 29.700 0.019 0.000 1.153 314 E HN 0.611 nan 8.360 nan 0.000 0.539 315 E N 2.587 122.791 120.200 0.006 0.000 2.313 315 E HA 0.187 4.536 4.350 -0.002 0.000 0.276 315 E C -2.422 174.175 176.600 -0.006 0.000 1.031 315 E CA -1.966 54.436 56.400 0.005 0.000 0.857 315 E CB 0.580 30.281 29.700 0.002 0.000 1.040 315 E HN -0.049 nan 8.360 nan 0.000 0.408 316 P HA -0.008 nan 4.420 nan 0.000 0.271 316 P C -0.959 176.326 177.300 -0.026 0.000 1.216 316 P CA -0.109 62.978 63.100 -0.021 0.000 0.776 316 P CB 0.678 32.367 31.700 -0.019 0.000 0.881 317 Q N 1.064 120.841 119.800 -0.039 0.000 2.544 317 Q HA 0.660 4.999 4.340 -0.002 0.000 0.291 317 Q C -1.431 174.546 176.000 -0.040 0.000 1.068 317 Q CA -0.765 55.017 55.803 -0.035 0.000 0.785 317 Q CB 1.999 30.713 28.738 -0.040 0.000 1.481 317 Q HN 0.483 nan 8.270 nan 0.000 0.430 318 S N 1.558 117.240 115.700 -0.030 0.000 2.566 318 S HA 0.647 5.116 4.470 -0.002 0.000 0.273 318 S C -1.421 173.165 174.600 -0.023 0.000 1.157 318 S CA -0.642 57.542 58.200 -0.028 0.000 0.938 318 S CB 0.753 63.945 63.200 -0.013 0.000 1.087 318 S HN 0.577 nan 8.310 nan 0.000 0.474 319 I N 2.723 123.275 120.570 -0.029 0.000 2.509 319 I HA 0.461 4.630 4.170 -0.002 0.000 0.293 319 I C 0.102 176.198 176.117 -0.035 0.000 1.020 319 I CA -0.576 60.710 61.300 -0.024 0.000 1.088 319 I CB 2.069 40.056 38.000 -0.022 0.000 1.267 319 I HN 0.685 nan 8.210 nan 0.000 0.430 320 E N 3.858 124.034 120.200 -0.041 0.000 2.277 320 E HA 0.547 4.896 4.350 -0.002 0.000 0.274 320 E C -1.225 175.280 176.600 -0.158 0.000 1.022 320 E CA -0.512 55.820 56.400 -0.113 0.000 0.853 320 E CB 2.823 32.454 29.700 -0.114 0.000 1.086 320 E HN 0.250 nan 8.360 nan 0.000 0.397 321 V N 2.831 122.586 119.914 -0.265 0.000 3.040 321 V HA 0.315 4.434 4.120 -0.002 0.000 0.312 321 V C -1.369 174.476 176.094 -0.415 0.000 1.115 321 V CA -0.598 61.587 62.300 -0.190 0.000 0.998 321 V CB 2.109 33.897 31.823 -0.057 0.000 1.042 321 V HN 0.672 nan 8.190 nan 0.000 0.433 322 H N 4.432 123.553 119.070 0.085 0.000 2.547 322 H HA 0.477 5.032 4.556 -0.002 0.000 0.342 322 H C -2.563 172.836 175.328 0.118 0.000 1.048 322 H CA -1.553 54.554 56.048 0.097 0.000 1.204 322 H CB 2.149 31.956 29.762 0.076 0.000 1.493 322 H HN 0.516 nan 8.280 nan 0.000 0.511 323 P HA 0.245 nan 4.420 nan 0.000 0.276 323 P C -0.392 176.995 177.300 0.146 0.000 1.244 323 P CA -0.548 62.667 63.100 0.192 0.000 0.801 323 P CB 1.590 33.401 31.700 0.185 0.000 1.006 324 R N 0.898 121.459 120.500 0.102 0.000 2.643 324 R HA 0.527 4.866 4.340 -0.002 0.000 0.269 324 R C -0.919 175.352 176.300 -0.048 0.000 1.037 324 R CA -1.112 55.002 56.100 0.023 0.000 0.894 324 R CB 0.947 31.255 30.300 0.014 0.000 1.238 324 R HN 0.320 nan 8.270 nan 0.000 0.459 325 L N 3.778 124.939 121.223 -0.104 0.000 2.416 325 L HA 0.358 4.697 4.340 -0.002 0.000 0.272 325 L C -0.839 175.925 176.870 -0.178 0.000 1.161 325 L CA -0.040 54.689 54.840 -0.185 0.000 0.845 325 L CB 0.665 42.586 42.059 -0.231 0.000 1.119 325 L HN 0.703 nan 8.230 nan 0.000 0.464 326 I N 4.979 125.425 120.570 -0.207 0.000 2.439 326 I HA 0.289 4.458 4.170 -0.002 0.000 0.283 326 I C -0.090 175.899 176.117 -0.214 0.000 1.023 326 I CA -0.470 60.725 61.300 -0.175 0.000 1.100 326 I CB 1.656 39.580 38.000 -0.128 0.000 1.238 326 I HN 0.614 nan 8.210 nan 0.000 0.445 327 E N 5.333 125.417 120.200 -0.192 0.000 2.180 327 E HA 0.279 4.628 4.350 -0.002 0.000 0.283 327 E C 0.084 176.632 176.600 -0.087 0.000 1.061 327 E CA 0.035 56.340 56.400 -0.159 0.000 0.861 327 E CB 1.784 31.441 29.700 -0.072 0.000 1.056 327 E HN 0.459 nan 8.360 nan 0.000 0.407 328 R N 1.796 122.254 120.500 -0.070 0.000 2.520 328 R HA 0.357 4.696 4.340 -0.002 0.000 0.108 328 R C 0.183 176.478 176.300 -0.008 0.000 1.329 328 R CA -0.206 55.862 56.100 -0.053 0.000 1.130 328 R CB 0.680 30.931 30.300 -0.082 0.000 0.965 328 R HN 0.352 nan 8.270 nan 0.000 0.405 329 R N -0.044 120.458 120.500 0.003 0.000 2.637 329 R HA 0.247 4.586 4.340 -0.002 0.000 0.446 329 R C -0.197 176.130 176.300 0.046 0.000 1.024 329 R CA 0.222 56.340 56.100 0.030 0.000 1.080 329 R CB 1.215 31.528 30.300 0.021 0.000 1.421 329 R HN 0.371 nan 8.270 nan 0.000 0.593 330 S N -1.038 114.694 115.700 0.054 0.000 2.578 330 S HA 0.244 4.713 4.470 -0.002 0.000 0.231 330 S C 0.377 175.022 174.600 0.074 0.000 0.994 330 S CA -0.287 57.949 58.200 0.061 0.000 0.956 330 S CB 0.620 63.857 63.200 0.061 0.000 0.870 330 S HN 0.040 nan 8.310 nan 0.000 0.494 331 V N 1.337 121.316 119.914 0.108 0.000 2.735 331 V HA 0.894 5.013 4.120 -0.002 0.000 0.310 331 V C -0.121 176.056 176.094 0.138 0.000 1.061 331 V CA -0.443 61.941 62.300 0.141 0.000 0.913 331 V CB 1.532 33.502 31.823 0.245 0.000 1.005 331 V HN 0.543 nan 8.190 nan 0.000 0.428 332 A N 2.085 125.001 122.820 0.160 0.000 2.469 332 A HA 0.751 5.070 4.320 -0.002 0.000 0.299 332 A C -0.914 176.753 177.584 0.138 0.000 1.098 332 A CA -0.741 51.369 52.037 0.122 0.000 0.737 332 A CB 1.102 20.161 19.000 0.099 0.000 1.312 332 A HN 0.743 nan 8.150 nan 0.000 0.414 333 D N 0.768 121.178 120.400 0.016 0.000 2.472 333 D HA 0.366 5.005 4.640 -0.002 0.000 0.237 333 D C 0.717 176.880 176.300 -0.228 0.000 1.141 333 D CA 1.160 55.106 54.000 -0.090 0.000 0.875 333 D CB 1.014 41.769 40.800 -0.075 0.000 1.192 333 D HN 0.707 nan 8.370 nan 0.000 0.450 334 G N 1.121 109.597 108.800 -0.540 0.000 2.531 334 G HA2 0.317 4.276 3.960 -0.002 0.000 0.313 334 G HA3 0.317 4.276 3.960 -0.002 0.000 0.313 334 G C -1.618 173.123 174.900 -0.265 0.000 1.238 334 G CA -0.953 43.724 45.100 -0.704 0.000 0.994 334 G HN 0.209 nan 8.290 nan 0.000 0.493 335 P HA -0.093 nan 4.420 nan 0.000 0.220 335 P C 0.688 177.727 177.300 -0.435 0.000 1.144 335 P CA 1.211 64.108 63.100 -0.337 0.000 0.800 335 P CB 0.052 31.453 31.700 -0.498 0.000 0.772 336 F N -1.399 118.516 119.950 -0.058 0.000 2.664 336 F HA 0.296 4.822 4.527 -0.002 0.000 0.303 336 F C 2.405 178.263 175.800 0.097 0.000 1.092 336 F CA -0.397 57.617 58.000 0.024 0.000 1.305 336 F CB -0.433 38.534 39.000 -0.054 0.000 1.054 336 F HN -0.247 nan 8.300 nan 0.000 0.565 337 R N 0.945 121.522 120.500 0.129 0.000 2.103 337 R HA -0.195 4.144 4.340 -0.002 0.000 0.242 337 R C 1.265 177.608 176.300 0.071 0.000 1.142 337 R CA 2.100 58.234 56.100 0.057 0.000 0.960 337 R CB -0.334 29.949 30.300 -0.029 0.000 0.858 337 R HN 0.204 nan 8.270 nan 0.000 0.439 338 D N -0.648 119.793 120.400 0.070 0.000 2.219 338 D HA -0.134 4.505 4.640 -0.002 0.000 0.205 338 D C 0.202 176.418 176.300 -0.140 0.000 0.970 338 D CA 1.030 54.982 54.000 -0.079 0.000 0.851 338 D CB -0.064 40.607 40.800 -0.214 0.000 0.943 338 D HN 0.284 nan 8.370 nan 0.000 0.488 339 Y N 0.937 121.253 120.300 0.028 0.000 2.903 339 Y HA 0.323 4.872 4.550 -0.002 0.000 0.387 339 Y C 0.811 176.740 175.900 0.049 0.000 1.189 339 Y CA -0.134 57.996 58.100 0.051 0.000 1.856 339 Y CB -0.235 38.290 38.460 0.108 0.000 1.917 339 Y HN -0.321 nan 8.280 nan 0.000 0.448 340 R N 0.000 120.568 120.500 0.114 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.143 56.100 0.072 0.000 0.921 340 R CB 0.000 30.333 30.300 0.055 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535